import sys
if sys.platform.find("linux") != -1:
import dl
sys.setdlopenflags(sys.getdlopenflags() | dl.RTLD_GLOBAL)
# This file was automatically generated by SWIG (http://www.swig.org).
# Version 1.3.31
#
# Don't modify this file, modify the SWIG interface instead.
import _openbabel
import new
new_instancemethod = new.instancemethod
try:
_swig_property = property
except NameError:
pass # Python < 2.2 doesn't have 'property'.
def _swig_setattr_nondynamic(self,class_type,name,value,static=1):
if (name == "thisown"): return self.this.own(value)
if (name == "this"):
if type(value).__name__ == 'PySwigObject':
self.__dict__[name] = value
return
method = class_type.__swig_setmethods__.get(name,None)
if method: return method(self,value)
if (not static) or hasattr(self,name):
self.__dict__[name] = value
else:
raise AttributeError("You cannot add attributes to %s" % self)
def _swig_setattr(self,class_type,name,value):
return _swig_setattr_nondynamic(self,class_type,name,value,0)
def _swig_getattr(self,class_type,name):
if (name == "thisown"): return self.this.own()
method = class_type.__swig_getmethods__.get(name,None)
if method: return method(self)
raise AttributeError,name
def _swig_repr(self):
try: strthis = "proxy of " + self.this.__repr__()
except: strthis = ""
return "<%s.%s; %s >" % (self.__class__.__module__, self.__class__.__name__, strthis,)
import types
try:
_object = types.ObjectType
_newclass = 1
except AttributeError:
class _object : pass
_newclass = 0
del types
def _swig_setattr_nondynamic_method(set):
def set_attr(self,name,value):
if (name == "thisown"): return self.this.own(value)
if hasattr(self,name) or (name == "this"):
set(self,name,value)
else:
raise AttributeError("You cannot add attributes to %s" % self)
return set_attr
class PySwigIterator(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
def __init__(self): raise AttributeError, "No constructor defined"
__repr__ = _swig_repr
__swig_destroy__ = _openbabel.delete_PySwigIterator
__del__ = lambda self : None;
def value(*args): return _openbabel.PySwigIterator_value(*args)
def incr(*args): return _openbabel.PySwigIterator_incr(*args)
def decr(*args): return _openbabel.PySwigIterator_decr(*args)
def distance(*args): return _openbabel.PySwigIterator_distance(*args)
def equal(*args): return _openbabel.PySwigIterator_equal(*args)
def copy(*args): return _openbabel.PySwigIterator_copy(*args)
def next(*args): return _openbabel.PySwigIterator_next(*args)
def previous(*args): return _openbabel.PySwigIterator_previous(*args)
def advance(*args): return _openbabel.PySwigIterator_advance(*args)
def __eq__(*args): return _openbabel.PySwigIterator___eq__(*args)
def __ne__(*args): return _openbabel.PySwigIterator___ne__(*args)
def __iadd__(*args): return _openbabel.PySwigIterator___iadd__(*args)
def __isub__(*args): return _openbabel.PySwigIterator___isub__(*args)
def __add__(*args): return _openbabel.PySwigIterator___add__(*args)
def __sub__(*args): return _openbabel.PySwigIterator___sub__(*args)
def __iter__(self): return self
PySwigIterator_swigregister = _openbabel.PySwigIterator_swigregister
PySwigIterator_swigregister(PySwigIterator)
class vectorInt(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def iterator(*args): return _openbabel.vectorInt_iterator(*args)
def __iter__(self): return self.iterator()
def __nonzero__(*args): return _openbabel.vectorInt___nonzero__(*args)
def __len__(*args): return _openbabel.vectorInt___len__(*args)
def pop(*args): return _openbabel.vectorInt_pop(*args)
def __getslice__(*args): return _openbabel.vectorInt___getslice__(*args)
def __setslice__(*args): return _openbabel.vectorInt___setslice__(*args)
def __delslice__(*args): return _openbabel.vectorInt___delslice__(*args)
def __delitem__(*args): return _openbabel.vectorInt___delitem__(*args)
def __getitem__(*args): return _openbabel.vectorInt___getitem__(*args)
def __setitem__(*args): return _openbabel.vectorInt___setitem__(*args)
def append(*args): return _openbabel.vectorInt_append(*args)
def empty(*args): return _openbabel.vectorInt_empty(*args)
def size(*args): return _openbabel.vectorInt_size(*args)
def clear(*args): return _openbabel.vectorInt_clear(*args)
def swap(*args): return _openbabel.vectorInt_swap(*args)
def get_allocator(*args): return _openbabel.vectorInt_get_allocator(*args)
def begin(*args): return _openbabel.vectorInt_begin(*args)
def end(*args): return _openbabel.vectorInt_end(*args)
def rbegin(*args): return _openbabel.vectorInt_rbegin(*args)
def rend(*args): return _openbabel.vectorInt_rend(*args)
def pop_back(*args): return _openbabel.vectorInt_pop_back(*args)
def erase(*args): return _openbabel.vectorInt_erase(*args)
def __init__(self, *args):
_openbabel.vectorInt_swiginit(self,_openbabel.new_vectorInt(*args))
def push_back(*args): return _openbabel.vectorInt_push_back(*args)
def front(*args): return _openbabel.vectorInt_front(*args)
def back(*args): return _openbabel.vectorInt_back(*args)
def assign(*args): return _openbabel.vectorInt_assign(*args)
def resize(*args): return _openbabel.vectorInt_resize(*args)
def insert(*args): return _openbabel.vectorInt_insert(*args)
def reserve(*args): return _openbabel.vectorInt_reserve(*args)
def capacity(*args): return _openbabel.vectorInt_capacity(*args)
__swig_destroy__ = _openbabel.delete_vectorInt
__del__ = lambda self : None;
vectorInt_swigregister = _openbabel.vectorInt_swigregister
vectorInt_swigregister(vectorInt)
class vectorUnsignedInt(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def iterator(*args): return _openbabel.vectorUnsignedInt_iterator(*args)
def __iter__(self): return self.iterator()
def __nonzero__(*args): return _openbabel.vectorUnsignedInt___nonzero__(*args)
def __len__(*args): return _openbabel.vectorUnsignedInt___len__(*args)
def pop(*args): return _openbabel.vectorUnsignedInt_pop(*args)
def __getslice__(*args): return _openbabel.vectorUnsignedInt___getslice__(*args)
def __setslice__(*args): return _openbabel.vectorUnsignedInt___setslice__(*args)
def __delslice__(*args): return _openbabel.vectorUnsignedInt___delslice__(*args)
def __delitem__(*args): return _openbabel.vectorUnsignedInt___delitem__(*args)
def __getitem__(*args): return _openbabel.vectorUnsignedInt___getitem__(*args)
def __setitem__(*args): return _openbabel.vectorUnsignedInt___setitem__(*args)
def append(*args): return _openbabel.vectorUnsignedInt_append(*args)
def empty(*args): return _openbabel.vectorUnsignedInt_empty(*args)
def size(*args): return _openbabel.vectorUnsignedInt_size(*args)
def clear(*args): return _openbabel.vectorUnsignedInt_clear(*args)
def swap(*args): return _openbabel.vectorUnsignedInt_swap(*args)
def get_allocator(*args): return _openbabel.vectorUnsignedInt_get_allocator(*args)
def begin(*args): return _openbabel.vectorUnsignedInt_begin(*args)
def end(*args): return _openbabel.vectorUnsignedInt_end(*args)
def rbegin(*args): return _openbabel.vectorUnsignedInt_rbegin(*args)
def rend(*args): return _openbabel.vectorUnsignedInt_rend(*args)
def pop_back(*args): return _openbabel.vectorUnsignedInt_pop_back(*args)
def erase(*args): return _openbabel.vectorUnsignedInt_erase(*args)
def __init__(self, *args):
_openbabel.vectorUnsignedInt_swiginit(self,_openbabel.new_vectorUnsignedInt(*args))
def push_back(*args): return _openbabel.vectorUnsignedInt_push_back(*args)
def front(*args): return _openbabel.vectorUnsignedInt_front(*args)
def back(*args): return _openbabel.vectorUnsignedInt_back(*args)
def assign(*args): return _openbabel.vectorUnsignedInt_assign(*args)
def resize(*args): return _openbabel.vectorUnsignedInt_resize(*args)
def insert(*args): return _openbabel.vectorUnsignedInt_insert(*args)
def reserve(*args): return _openbabel.vectorUnsignedInt_reserve(*args)
def capacity(*args): return _openbabel.vectorUnsignedInt_capacity(*args)
__swig_destroy__ = _openbabel.delete_vectorUnsignedInt
__del__ = lambda self : None;
vectorUnsignedInt_swigregister = _openbabel.vectorUnsignedInt_swigregister
vectorUnsignedInt_swigregister(vectorUnsignedInt)
class vvInt(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def iterator(*args): return _openbabel.vvInt_iterator(*args)
def __iter__(self): return self.iterator()
def __nonzero__(*args): return _openbabel.vvInt___nonzero__(*args)
def __len__(*args): return _openbabel.vvInt___len__(*args)
def pop(*args): return _openbabel.vvInt_pop(*args)
def __getslice__(*args): return _openbabel.vvInt___getslice__(*args)
def __setslice__(*args): return _openbabel.vvInt___setslice__(*args)
def __delslice__(*args): return _openbabel.vvInt___delslice__(*args)
def __delitem__(*args): return _openbabel.vvInt___delitem__(*args)
def __getitem__(*args): return _openbabel.vvInt___getitem__(*args)
def __setitem__(*args): return _openbabel.vvInt___setitem__(*args)
def append(*args): return _openbabel.vvInt_append(*args)
def empty(*args): return _openbabel.vvInt_empty(*args)
def size(*args): return _openbabel.vvInt_size(*args)
def clear(*args): return _openbabel.vvInt_clear(*args)
def swap(*args): return _openbabel.vvInt_swap(*args)
def get_allocator(*args): return _openbabel.vvInt_get_allocator(*args)
def begin(*args): return _openbabel.vvInt_begin(*args)
def end(*args): return _openbabel.vvInt_end(*args)
def rbegin(*args): return _openbabel.vvInt_rbegin(*args)
def rend(*args): return _openbabel.vvInt_rend(*args)
def pop_back(*args): return _openbabel.vvInt_pop_back(*args)
def erase(*args): return _openbabel.vvInt_erase(*args)
def __init__(self, *args):
_openbabel.vvInt_swiginit(self,_openbabel.new_vvInt(*args))
def push_back(*args): return _openbabel.vvInt_push_back(*args)
def front(*args): return _openbabel.vvInt_front(*args)
def back(*args): return _openbabel.vvInt_back(*args)
def assign(*args): return _openbabel.vvInt_assign(*args)
def resize(*args): return _openbabel.vvInt_resize(*args)
def insert(*args): return _openbabel.vvInt_insert(*args)
def reserve(*args): return _openbabel.vvInt_reserve(*args)
def capacity(*args): return _openbabel.vvInt_capacity(*args)
__swig_destroy__ = _openbabel.delete_vvInt
__del__ = lambda self : None;
vvInt_swigregister = _openbabel.vvInt_swigregister
vvInt_swigregister(vvInt)
class vectorDouble(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def iterator(*args): return _openbabel.vectorDouble_iterator(*args)
def __iter__(self): return self.iterator()
def __nonzero__(*args): return _openbabel.vectorDouble___nonzero__(*args)
def __len__(*args): return _openbabel.vectorDouble___len__(*args)
def pop(*args): return _openbabel.vectorDouble_pop(*args)
def __getslice__(*args): return _openbabel.vectorDouble___getslice__(*args)
def __setslice__(*args): return _openbabel.vectorDouble___setslice__(*args)
def __delslice__(*args): return _openbabel.vectorDouble___delslice__(*args)
def __delitem__(*args): return _openbabel.vectorDouble___delitem__(*args)
def __getitem__(*args): return _openbabel.vectorDouble___getitem__(*args)
def __setitem__(*args): return _openbabel.vectorDouble___setitem__(*args)
def append(*args): return _openbabel.vectorDouble_append(*args)
def empty(*args): return _openbabel.vectorDouble_empty(*args)
def size(*args): return _openbabel.vectorDouble_size(*args)
def clear(*args): return _openbabel.vectorDouble_clear(*args)
def swap(*args): return _openbabel.vectorDouble_swap(*args)
def get_allocator(*args): return _openbabel.vectorDouble_get_allocator(*args)
def begin(*args): return _openbabel.vectorDouble_begin(*args)
def end(*args): return _openbabel.vectorDouble_end(*args)
def rbegin(*args): return _openbabel.vectorDouble_rbegin(*args)
def rend(*args): return _openbabel.vectorDouble_rend(*args)
def pop_back(*args): return _openbabel.vectorDouble_pop_back(*args)
def erase(*args): return _openbabel.vectorDouble_erase(*args)
def __init__(self, *args):
_openbabel.vectorDouble_swiginit(self,_openbabel.new_vectorDouble(*args))
def push_back(*args): return _openbabel.vectorDouble_push_back(*args)
def front(*args): return _openbabel.vectorDouble_front(*args)
def back(*args): return _openbabel.vectorDouble_back(*args)
def assign(*args): return _openbabel.vectorDouble_assign(*args)
def resize(*args): return _openbabel.vectorDouble_resize(*args)
def insert(*args): return _openbabel.vectorDouble_insert(*args)
def reserve(*args): return _openbabel.vectorDouble_reserve(*args)
def capacity(*args): return _openbabel.vectorDouble_capacity(*args)
__swig_destroy__ = _openbabel.delete_vectorDouble
__del__ = lambda self : None;
vectorDouble_swigregister = _openbabel.vectorDouble_swigregister
vectorDouble_swigregister(vectorDouble)
class vectorString(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def iterator(*args): return _openbabel.vectorString_iterator(*args)
def __iter__(self): return self.iterator()
def __nonzero__(*args): return _openbabel.vectorString___nonzero__(*args)
def __len__(*args): return _openbabel.vectorString___len__(*args)
def pop(*args): return _openbabel.vectorString_pop(*args)
def __getslice__(*args): return _openbabel.vectorString___getslice__(*args)
def __setslice__(*args): return _openbabel.vectorString___setslice__(*args)
def __delslice__(*args): return _openbabel.vectorString___delslice__(*args)
def __delitem__(*args): return _openbabel.vectorString___delitem__(*args)
def __getitem__(*args): return _openbabel.vectorString___getitem__(*args)
def __setitem__(*args): return _openbabel.vectorString___setitem__(*args)
def append(*args): return _openbabel.vectorString_append(*args)
def empty(*args): return _openbabel.vectorString_empty(*args)
def size(*args): return _openbabel.vectorString_size(*args)
def clear(*args): return _openbabel.vectorString_clear(*args)
def swap(*args): return _openbabel.vectorString_swap(*args)
def get_allocator(*args): return _openbabel.vectorString_get_allocator(*args)
def begin(*args): return _openbabel.vectorString_begin(*args)
def end(*args): return _openbabel.vectorString_end(*args)
def rbegin(*args): return _openbabel.vectorString_rbegin(*args)
def rend(*args): return _openbabel.vectorString_rend(*args)
def pop_back(*args): return _openbabel.vectorString_pop_back(*args)
def erase(*args): return _openbabel.vectorString_erase(*args)
def __init__(self, *args):
_openbabel.vectorString_swiginit(self,_openbabel.new_vectorString(*args))
def push_back(*args): return _openbabel.vectorString_push_back(*args)
def front(*args): return _openbabel.vectorString_front(*args)
def back(*args): return _openbabel.vectorString_back(*args)
def assign(*args): return _openbabel.vectorString_assign(*args)
def resize(*args): return _openbabel.vectorString_resize(*args)
def insert(*args): return _openbabel.vectorString_insert(*args)
def reserve(*args): return _openbabel.vectorString_reserve(*args)
def capacity(*args): return _openbabel.vectorString_capacity(*args)
__swig_destroy__ = _openbabel.delete_vectorString
__del__ = lambda self : None;
vectorString_swigregister = _openbabel.vectorString_swigregister
vectorString_swigregister(vectorString)
class vVector3(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def iterator(*args): return _openbabel.vVector3_iterator(*args)
def __iter__(self): return self.iterator()
def __nonzero__(*args): return _openbabel.vVector3___nonzero__(*args)
def __len__(*args): return _openbabel.vVector3___len__(*args)
def pop(*args): return _openbabel.vVector3_pop(*args)
def __getslice__(*args): return _openbabel.vVector3___getslice__(*args)
def __setslice__(*args): return _openbabel.vVector3___setslice__(*args)
def __delslice__(*args): return _openbabel.vVector3___delslice__(*args)
def __delitem__(*args): return _openbabel.vVector3___delitem__(*args)
def __getitem__(*args): return _openbabel.vVector3___getitem__(*args)
def __setitem__(*args): return _openbabel.vVector3___setitem__(*args)
def append(*args): return _openbabel.vVector3_append(*args)
def empty(*args): return _openbabel.vVector3_empty(*args)
def size(*args): return _openbabel.vVector3_size(*args)
def clear(*args): return _openbabel.vVector3_clear(*args)
def swap(*args): return _openbabel.vVector3_swap(*args)
def get_allocator(*args): return _openbabel.vVector3_get_allocator(*args)
def begin(*args): return _openbabel.vVector3_begin(*args)
def end(*args): return _openbabel.vVector3_end(*args)
def rbegin(*args): return _openbabel.vVector3_rbegin(*args)
def rend(*args): return _openbabel.vVector3_rend(*args)
def pop_back(*args): return _openbabel.vVector3_pop_back(*args)
def erase(*args): return _openbabel.vVector3_erase(*args)
def __init__(self, *args):
_openbabel.vVector3_swiginit(self,_openbabel.new_vVector3(*args))
def push_back(*args): return _openbabel.vVector3_push_back(*args)
def front(*args): return _openbabel.vVector3_front(*args)
def back(*args): return _openbabel.vVector3_back(*args)
def assign(*args): return _openbabel.vVector3_assign(*args)
def resize(*args): return _openbabel.vVector3_resize(*args)
def insert(*args): return _openbabel.vVector3_insert(*args)
def reserve(*args): return _openbabel.vVector3_reserve(*args)
def capacity(*args): return _openbabel.vVector3_capacity(*args)
__swig_destroy__ = _openbabel.delete_vVector3
__del__ = lambda self : None;
vVector3_swigregister = _openbabel.vVector3_swigregister
vVector3_swigregister(vVector3)
class vectorMol(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def iterator(*args): return _openbabel.vectorMol_iterator(*args)
def __iter__(self): return self.iterator()
def __nonzero__(*args): return _openbabel.vectorMol___nonzero__(*args)
def __len__(*args): return _openbabel.vectorMol___len__(*args)
def pop(*args): return _openbabel.vectorMol_pop(*args)
def __getslice__(*args): return _openbabel.vectorMol___getslice__(*args)
def __setslice__(*args): return _openbabel.vectorMol___setslice__(*args)
def __delslice__(*args): return _openbabel.vectorMol___delslice__(*args)
def __delitem__(*args): return _openbabel.vectorMol___delitem__(*args)
def __getitem__(*args): return _openbabel.vectorMol___getitem__(*args)
def __setitem__(*args): return _openbabel.vectorMol___setitem__(*args)
def append(*args): return _openbabel.vectorMol_append(*args)
def empty(*args): return _openbabel.vectorMol_empty(*args)
def size(*args): return _openbabel.vectorMol_size(*args)
def clear(*args): return _openbabel.vectorMol_clear(*args)
def swap(*args): return _openbabel.vectorMol_swap(*args)
def get_allocator(*args): return _openbabel.vectorMol_get_allocator(*args)
def begin(*args): return _openbabel.vectorMol_begin(*args)
def end(*args): return _openbabel.vectorMol_end(*args)
def rbegin(*args): return _openbabel.vectorMol_rbegin(*args)
def rend(*args): return _openbabel.vectorMol_rend(*args)
def pop_back(*args): return _openbabel.vectorMol_pop_back(*args)
def erase(*args): return _openbabel.vectorMol_erase(*args)
def __init__(self, *args):
_openbabel.vectorMol_swiginit(self,_openbabel.new_vectorMol(*args))
def push_back(*args): return _openbabel.vectorMol_push_back(*args)
def front(*args): return _openbabel.vectorMol_front(*args)
def back(*args): return _openbabel.vectorMol_back(*args)
def assign(*args): return _openbabel.vectorMol_assign(*args)
def resize(*args): return _openbabel.vectorMol_resize(*args)
def insert(*args): return _openbabel.vectorMol_insert(*args)
def reserve(*args): return _openbabel.vectorMol_reserve(*args)
def capacity(*args): return _openbabel.vectorMol_capacity(*args)
__swig_destroy__ = _openbabel.delete_vectorMol
__del__ = lambda self : None;
vectorMol_swigregister = _openbabel.vectorMol_swigregister
vectorMol_swigregister(vectorMol)
class vectorBond(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def iterator(*args): return _openbabel.vectorBond_iterator(*args)
def __iter__(self): return self.iterator()
def __nonzero__(*args): return _openbabel.vectorBond___nonzero__(*args)
def __len__(*args): return _openbabel.vectorBond___len__(*args)
def pop(*args): return _openbabel.vectorBond_pop(*args)
def __getslice__(*args): return _openbabel.vectorBond___getslice__(*args)
def __setslice__(*args): return _openbabel.vectorBond___setslice__(*args)
def __delslice__(*args): return _openbabel.vectorBond___delslice__(*args)
def __delitem__(*args): return _openbabel.vectorBond___delitem__(*args)
def __getitem__(*args): return _openbabel.vectorBond___getitem__(*args)
def __setitem__(*args): return _openbabel.vectorBond___setitem__(*args)
def append(*args): return _openbabel.vectorBond_append(*args)
def empty(*args): return _openbabel.vectorBond_empty(*args)
def size(*args): return _openbabel.vectorBond_size(*args)
def clear(*args): return _openbabel.vectorBond_clear(*args)
def swap(*args): return _openbabel.vectorBond_swap(*args)
def get_allocator(*args): return _openbabel.vectorBond_get_allocator(*args)
def begin(*args): return _openbabel.vectorBond_begin(*args)
def end(*args): return _openbabel.vectorBond_end(*args)
def rbegin(*args): return _openbabel.vectorBond_rbegin(*args)
def rend(*args): return _openbabel.vectorBond_rend(*args)
def pop_back(*args): return _openbabel.vectorBond_pop_back(*args)
def erase(*args): return _openbabel.vectorBond_erase(*args)
def __init__(self, *args):
_openbabel.vectorBond_swiginit(self,_openbabel.new_vectorBond(*args))
def push_back(*args): return _openbabel.vectorBond_push_back(*args)
def front(*args): return _openbabel.vectorBond_front(*args)
def back(*args): return _openbabel.vectorBond_back(*args)
def assign(*args): return _openbabel.vectorBond_assign(*args)
def resize(*args): return _openbabel.vectorBond_resize(*args)
def insert(*args): return _openbabel.vectorBond_insert(*args)
def reserve(*args): return _openbabel.vectorBond_reserve(*args)
def capacity(*args): return _openbabel.vectorBond_capacity(*args)
__swig_destroy__ = _openbabel.delete_vectorBond
__del__ = lambda self : None;
vectorBond_swigregister = _openbabel.vectorBond_swigregister
vectorBond_swigregister(vectorBond)
class vectorResidue(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def iterator(*args): return _openbabel.vectorResidue_iterator(*args)
def __iter__(self): return self.iterator()
def __nonzero__(*args): return _openbabel.vectorResidue___nonzero__(*args)
def __len__(*args): return _openbabel.vectorResidue___len__(*args)
def pop(*args): return _openbabel.vectorResidue_pop(*args)
def __getslice__(*args): return _openbabel.vectorResidue___getslice__(*args)
def __setslice__(*args): return _openbabel.vectorResidue___setslice__(*args)
def __delslice__(*args): return _openbabel.vectorResidue___delslice__(*args)
def __delitem__(*args): return _openbabel.vectorResidue___delitem__(*args)
def __getitem__(*args): return _openbabel.vectorResidue___getitem__(*args)
def __setitem__(*args): return _openbabel.vectorResidue___setitem__(*args)
def append(*args): return _openbabel.vectorResidue_append(*args)
def empty(*args): return _openbabel.vectorResidue_empty(*args)
def size(*args): return _openbabel.vectorResidue_size(*args)
def clear(*args): return _openbabel.vectorResidue_clear(*args)
def swap(*args): return _openbabel.vectorResidue_swap(*args)
def get_allocator(*args): return _openbabel.vectorResidue_get_allocator(*args)
def begin(*args): return _openbabel.vectorResidue_begin(*args)
def end(*args): return _openbabel.vectorResidue_end(*args)
def rbegin(*args): return _openbabel.vectorResidue_rbegin(*args)
def rend(*args): return _openbabel.vectorResidue_rend(*args)
def pop_back(*args): return _openbabel.vectorResidue_pop_back(*args)
def erase(*args): return _openbabel.vectorResidue_erase(*args)
def __init__(self, *args):
_openbabel.vectorResidue_swiginit(self,_openbabel.new_vectorResidue(*args))
def push_back(*args): return _openbabel.vectorResidue_push_back(*args)
def front(*args): return _openbabel.vectorResidue_front(*args)
def back(*args): return _openbabel.vectorResidue_back(*args)
def assign(*args): return _openbabel.vectorResidue_assign(*args)
def resize(*args): return _openbabel.vectorResidue_resize(*args)
def insert(*args): return _openbabel.vectorResidue_insert(*args)
def reserve(*args): return _openbabel.vectorResidue_reserve(*args)
def capacity(*args): return _openbabel.vectorResidue_capacity(*args)
__swig_destroy__ = _openbabel.delete_vectorResidue
__del__ = lambda self : None;
vectorResidue_swigregister = _openbabel.vectorResidue_swigregister
vectorResidue_swigregister(vectorResidue)
class vectorRing(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def iterator(*args): return _openbabel.vectorRing_iterator(*args)
def __iter__(self): return self.iterator()
def __nonzero__(*args): return _openbabel.vectorRing___nonzero__(*args)
def __len__(*args): return _openbabel.vectorRing___len__(*args)
def pop(*args): return _openbabel.vectorRing_pop(*args)
def __getslice__(*args): return _openbabel.vectorRing___getslice__(*args)
def __setslice__(*args): return _openbabel.vectorRing___setslice__(*args)
def __delslice__(*args): return _openbabel.vectorRing___delslice__(*args)
def __delitem__(*args): return _openbabel.vectorRing___delitem__(*args)
def __getitem__(*args): return _openbabel.vectorRing___getitem__(*args)
def __setitem__(*args): return _openbabel.vectorRing___setitem__(*args)
def append(*args): return _openbabel.vectorRing_append(*args)
def empty(*args): return _openbabel.vectorRing_empty(*args)
def size(*args): return _openbabel.vectorRing_size(*args)
def clear(*args): return _openbabel.vectorRing_clear(*args)
def swap(*args): return _openbabel.vectorRing_swap(*args)
def get_allocator(*args): return _openbabel.vectorRing_get_allocator(*args)
def begin(*args): return _openbabel.vectorRing_begin(*args)
def end(*args): return _openbabel.vectorRing_end(*args)
def rbegin(*args): return _openbabel.vectorRing_rbegin(*args)
def rend(*args): return _openbabel.vectorRing_rend(*args)
def pop_back(*args): return _openbabel.vectorRing_pop_back(*args)
def erase(*args): return _openbabel.vectorRing_erase(*args)
def __init__(self, *args):
_openbabel.vectorRing_swiginit(self,_openbabel.new_vectorRing(*args))
def push_back(*args): return _openbabel.vectorRing_push_back(*args)
def front(*args): return _openbabel.vectorRing_front(*args)
def back(*args): return _openbabel.vectorRing_back(*args)
def assign(*args): return _openbabel.vectorRing_assign(*args)
def resize(*args): return _openbabel.vectorRing_resize(*args)
def insert(*args): return _openbabel.vectorRing_insert(*args)
def reserve(*args): return _openbabel.vectorRing_reserve(*args)
def capacity(*args): return _openbabel.vectorRing_capacity(*args)
__swig_destroy__ = _openbabel.delete_vectorRing
__del__ = lambda self : None;
vectorRing_swigregister = _openbabel.vectorRing_swigregister
vectorRing_swigregister(vectorRing)
class vectorpRing(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def iterator(*args): return _openbabel.vectorpRing_iterator(*args)
def __iter__(self): return self.iterator()
def __nonzero__(*args): return _openbabel.vectorpRing___nonzero__(*args)
def __len__(*args): return _openbabel.vectorpRing___len__(*args)
def pop(*args): return _openbabel.vectorpRing_pop(*args)
def __getslice__(*args): return _openbabel.vectorpRing___getslice__(*args)
def __setslice__(*args): return _openbabel.vectorpRing___setslice__(*args)
def __delslice__(*args): return _openbabel.vectorpRing___delslice__(*args)
def __delitem__(*args): return _openbabel.vectorpRing___delitem__(*args)
def __getitem__(*args): return _openbabel.vectorpRing___getitem__(*args)
def __setitem__(*args): return _openbabel.vectorpRing___setitem__(*args)
def append(*args): return _openbabel.vectorpRing_append(*args)
def empty(*args): return _openbabel.vectorpRing_empty(*args)
def size(*args): return _openbabel.vectorpRing_size(*args)
def clear(*args): return _openbabel.vectorpRing_clear(*args)
def swap(*args): return _openbabel.vectorpRing_swap(*args)
def get_allocator(*args): return _openbabel.vectorpRing_get_allocator(*args)
def begin(*args): return _openbabel.vectorpRing_begin(*args)
def end(*args): return _openbabel.vectorpRing_end(*args)
def rbegin(*args): return _openbabel.vectorpRing_rbegin(*args)
def rend(*args): return _openbabel.vectorpRing_rend(*args)
def pop_back(*args): return _openbabel.vectorpRing_pop_back(*args)
def erase(*args): return _openbabel.vectorpRing_erase(*args)
def __init__(self, *args):
_openbabel.vectorpRing_swiginit(self,_openbabel.new_vectorpRing(*args))
def push_back(*args): return _openbabel.vectorpRing_push_back(*args)
def front(*args): return _openbabel.vectorpRing_front(*args)
def back(*args): return _openbabel.vectorpRing_back(*args)
def assign(*args): return _openbabel.vectorpRing_assign(*args)
def resize(*args): return _openbabel.vectorpRing_resize(*args)
def insert(*args): return _openbabel.vectorpRing_insert(*args)
def reserve(*args): return _openbabel.vectorpRing_reserve(*args)
def capacity(*args): return _openbabel.vectorpRing_capacity(*args)
__swig_destroy__ = _openbabel.delete_vectorpRing
__del__ = lambda self : None;
vectorpRing_swigregister = _openbabel.vectorpRing_swigregister
vectorpRing_swigregister(vectorpRing)
class vectorData(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def iterator(*args): return _openbabel.vectorData_iterator(*args)
def __iter__(self): return self.iterator()
def __nonzero__(*args): return _openbabel.vectorData___nonzero__(*args)
def __len__(*args): return _openbabel.vectorData___len__(*args)
def pop(*args): return _openbabel.vectorData_pop(*args)
def __getslice__(*args): return _openbabel.vectorData___getslice__(*args)
def __setslice__(*args): return _openbabel.vectorData___setslice__(*args)
def __delslice__(*args): return _openbabel.vectorData___delslice__(*args)
def __delitem__(*args): return _openbabel.vectorData___delitem__(*args)
def __getitem__(*args): return _openbabel.vectorData___getitem__(*args)
def __setitem__(*args): return _openbabel.vectorData___setitem__(*args)
def append(*args): return _openbabel.vectorData_append(*args)
def empty(*args): return _openbabel.vectorData_empty(*args)
def size(*args): return _openbabel.vectorData_size(*args)
def clear(*args): return _openbabel.vectorData_clear(*args)
def swap(*args): return _openbabel.vectorData_swap(*args)
def get_allocator(*args): return _openbabel.vectorData_get_allocator(*args)
def begin(*args): return _openbabel.vectorData_begin(*args)
def end(*args): return _openbabel.vectorData_end(*args)
def rbegin(*args): return _openbabel.vectorData_rbegin(*args)
def rend(*args): return _openbabel.vectorData_rend(*args)
def pop_back(*args): return _openbabel.vectorData_pop_back(*args)
def erase(*args): return _openbabel.vectorData_erase(*args)
def __init__(self, *args):
_openbabel.vectorData_swiginit(self,_openbabel.new_vectorData(*args))
def push_back(*args): return _openbabel.vectorData_push_back(*args)
def front(*args): return _openbabel.vectorData_front(*args)
def back(*args): return _openbabel.vectorData_back(*args)
def assign(*args): return _openbabel.vectorData_assign(*args)
def resize(*args): return _openbabel.vectorData_resize(*args)
def insert(*args): return _openbabel.vectorData_insert(*args)
def reserve(*args): return _openbabel.vectorData_reserve(*args)
def capacity(*args): return _openbabel.vectorData_capacity(*args)
__swig_destroy__ = _openbabel.delete_vectorData
__del__ = lambda self : None;
vectorData_swigregister = _openbabel.vectorData_swigregister
vectorData_swigregister(vectorData)
toPairData = _openbabel.toPairData
toUnitCell = _openbabel.toUnitCell
class OBGlobalDataBase(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBGlobalDataBase_swiginit(self,_openbabel.new_OBGlobalDataBase(*args))
__swig_destroy__ = _openbabel.delete_OBGlobalDataBase
__del__ = lambda self : None;
def Init(*args): return _openbabel.OBGlobalDataBase_Init(*args)
def GetSize(*args): return _openbabel.OBGlobalDataBase_GetSize(*args)
def SetReadDirectory(*args): return _openbabel.OBGlobalDataBase_SetReadDirectory(*args)
def SetEnvironmentVariable(*args): return _openbabel.OBGlobalDataBase_SetEnvironmentVariable(*args)
def ParseLine(*args): return _openbabel.OBGlobalDataBase_ParseLine(*args)
OBGlobalDataBase_swigregister = _openbabel.OBGlobalDataBase_swigregister
OBGlobalDataBase_swigregister(OBGlobalDataBase)
class OBElement(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBElement_swiginit(self,_openbabel.new_OBElement(*args))
def GetAtomicNum(*args): return _openbabel.OBElement_GetAtomicNum(*args)
def GetSymbol(*args): return _openbabel.OBElement_GetSymbol(*args)
def GetCovalentRad(*args): return _openbabel.OBElement_GetCovalentRad(*args)
def GetVdwRad(*args): return _openbabel.OBElement_GetVdwRad(*args)
def GetMass(*args): return _openbabel.OBElement_GetMass(*args)
def GetMaxBonds(*args): return _openbabel.OBElement_GetMaxBonds(*args)
def GetElectroNeg(*args): return _openbabel.OBElement_GetElectroNeg(*args)
def GetIonization(*args): return _openbabel.OBElement_GetIonization(*args)
def GetElectronAffinity(*args): return _openbabel.OBElement_GetElectronAffinity(*args)
def GetName(*args): return _openbabel.OBElement_GetName(*args)
def GetRed(*args): return _openbabel.OBElement_GetRed(*args)
def GetGreen(*args): return _openbabel.OBElement_GetGreen(*args)
def GetBlue(*args): return _openbabel.OBElement_GetBlue(*args)
__swig_destroy__ = _openbabel.delete_OBElement
__del__ = lambda self : None;
OBElement_swigregister = _openbabel.OBElement_swigregister
OBElement_swigregister(OBElement)
class OBElementTable(OBGlobalDataBase):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBElementTable_swiginit(self,_openbabel.new_OBElementTable(*args))
__swig_destroy__ = _openbabel.delete_OBElementTable
__del__ = lambda self : None;
def ParseLine(*args): return _openbabel.OBElementTable_ParseLine(*args)
def GetNumberOfElements(*args): return _openbabel.OBElementTable_GetNumberOfElements(*args)
def GetSize(*args): return _openbabel.OBElementTable_GetSize(*args)
def GetAtomicNum(*args): return _openbabel.OBElementTable_GetAtomicNum(*args)
def GetSymbol(*args): return _openbabel.OBElementTable_GetSymbol(*args)
def GetVdwRad(*args): return _openbabel.OBElementTable_GetVdwRad(*args)
def GetCovalentRad(*args): return _openbabel.OBElementTable_GetCovalentRad(*args)
def GetMass(*args): return _openbabel.OBElementTable_GetMass(*args)
def CorrectedBondRad(*args): return _openbabel.OBElementTable_CorrectedBondRad(*args)
def CorrectedVdwRad(*args): return _openbabel.OBElementTable_CorrectedVdwRad(*args)
def GetMaxBonds(*args): return _openbabel.OBElementTable_GetMaxBonds(*args)
def GetElectroNeg(*args): return _openbabel.OBElementTable_GetElectroNeg(*args)
def GetIonization(*args): return _openbabel.OBElementTable_GetIonization(*args)
def GetElectronAffinity(*args): return _openbabel.OBElementTable_GetElectronAffinity(*args)
def GetRGB(*args): return _openbabel.OBElementTable_GetRGB(*args)
def GetName(*args): return _openbabel.OBElementTable_GetName(*args)
OBElementTable_swigregister = _openbabel.OBElementTable_swigregister
OBElementTable_swigregister(OBElementTable)
class OBIsotopeTable(OBGlobalDataBase):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBIsotopeTable_swiginit(self,_openbabel.new_OBIsotopeTable(*args))
__swig_destroy__ = _openbabel.delete_OBIsotopeTable
__del__ = lambda self : None;
def GetSize(*args): return _openbabel.OBIsotopeTable_GetSize(*args)
def ParseLine(*args): return _openbabel.OBIsotopeTable_ParseLine(*args)
def GetExactMass(*args): return _openbabel.OBIsotopeTable_GetExactMass(*args)
OBIsotopeTable_swigregister = _openbabel.OBIsotopeTable_swigregister
OBIsotopeTable_swigregister(OBIsotopeTable)
class OBTypeTable(OBGlobalDataBase):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBTypeTable_swiginit(self,_openbabel.new_OBTypeTable(*args))
__swig_destroy__ = _openbabel.delete_OBTypeTable
__del__ = lambda self : None;
def ParseLine(*args): return _openbabel.OBTypeTable_ParseLine(*args)
def GetSize(*args): return _openbabel.OBTypeTable_GetSize(*args)
def SetFromType(*args): return _openbabel.OBTypeTable_SetFromType(*args)
def SetToType(*args): return _openbabel.OBTypeTable_SetToType(*args)
def Translate(*args): return _openbabel.OBTypeTable_Translate(*args)
def GetFromType(*args): return _openbabel.OBTypeTable_GetFromType(*args)
def GetToType(*args): return _openbabel.OBTypeTable_GetToType(*args)
OBTypeTable_swigregister = _openbabel.OBTypeTable_swigregister
OBTypeTable_swigregister(OBTypeTable)
class OBResidueData(OBGlobalDataBase):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBResidueData_swiginit(self,_openbabel.new_OBResidueData(*args))
def ParseLine(*args): return _openbabel.OBResidueData_ParseLine(*args)
def GetSize(*args): return _openbabel.OBResidueData_GetSize(*args)
def SetResName(*args): return _openbabel.OBResidueData_SetResName(*args)
def LookupBO(*args): return _openbabel.OBResidueData_LookupBO(*args)
def LookupType(*args): return _openbabel.OBResidueData_LookupType(*args)
def AssignBonds(*args): return _openbabel.OBResidueData_AssignBonds(*args)
__swig_destroy__ = _openbabel.delete_OBResidueData
__del__ = lambda self : None;
OBResidueData_swigregister = _openbabel.OBResidueData_swigregister
OBResidueData_swigregister(OBResidueData)
FILE_SEP_CHAR = _openbabel.FILE_SEP_CHAR
class DoubleType(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
hi = _swig_property(_openbabel.DoubleType_hi_get, _openbabel.DoubleType_hi_set)
lo = _swig_property(_openbabel.DoubleType_lo_get, _openbabel.DoubleType_lo_set)
def __init__(self, *args):
_openbabel.DoubleType_swiginit(self,_openbabel.new_DoubleType(*args))
__swig_destroy__ = _openbabel.delete_DoubleType
__del__ = lambda self : None;
DoubleType_swigregister = _openbabel.DoubleType_swigregister
DoubleType_swigregister(DoubleType)
OpenDatafile = _openbabel.OpenDatafile
DoubleMultiply = _openbabel.DoubleMultiply
DoubleAdd = _openbabel.DoubleAdd
DoubleModulus = _openbabel.DoubleModulus
class OBRandom(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBRandom_swiginit(self,_openbabel.new_OBRandom(*args))
def Seed(*args): return _openbabel.OBRandom_Seed(*args)
def TimeSeed(*args): return _openbabel.OBRandom_TimeSeed(*args)
def NextInt(*args): return _openbabel.OBRandom_NextInt(*args)
def NextFloat(*args): return _openbabel.OBRandom_NextFloat(*args)
__swig_destroy__ = _openbabel.delete_OBRandom
__del__ = lambda self : None;
OBRandom_swigregister = _openbabel.OBRandom_swigregister
OBRandom_swigregister(OBRandom)
M_PI = _openbabel.M_PI
class OBStopwatch(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def Start(*args): return _openbabel.OBStopwatch_Start(*args)
def Lap(*args): return _openbabel.OBStopwatch_Lap(*args)
def Elapsed(*args): return _openbabel.OBStopwatch_Elapsed(*args)
def __init__(self, *args):
_openbabel.OBStopwatch_swiginit(self,_openbabel.new_OBStopwatch(*args))
__swig_destroy__ = _openbabel.delete_OBStopwatch
__del__ = lambda self : None;
OBStopwatch_swigregister = _openbabel.OBStopwatch_swigregister
OBStopwatch_swigregister(OBStopwatch)
class OBSqrtTbl(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBSqrtTbl_swiginit(self,_openbabel.new_OBSqrtTbl(*args))
__swig_destroy__ = _openbabel.delete_OBSqrtTbl
__del__ = lambda self : None;
def Sqrt(*args): return _openbabel.OBSqrtTbl_Sqrt(*args)
def Init(*args): return _openbabel.OBSqrtTbl_Init(*args)
OBSqrtTbl_swigregister = _openbabel.OBSqrtTbl_swigregister
OBSqrtTbl_swigregister(OBSqrtTbl)
RAD_TO_DEG = _openbabel.RAD_TO_DEG
DEG_TO_RAD = _openbabel.DEG_TO_RAD
class vector3(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.vector3_swiginit(self,_openbabel.new_vector3(*args))
def Set(*args): return _openbabel.vector3_Set(*args)
def SetX(*args): return _openbabel.vector3_SetX(*args)
def SetY(*args): return _openbabel.vector3_SetY(*args)
def SetZ(*args): return _openbabel.vector3_SetZ(*args)
def Get(*args): return _openbabel.vector3_Get(*args)
def AsArray(*args): return _openbabel.vector3_AsArray(*args)
def __iadd__(*args): return _openbabel.vector3___iadd__(*args)
def __isub__(*args): return _openbabel.vector3___isub__(*args)
def __idiv__(*args): return _openbabel.vector3___idiv__(*args)
def __imul__(*args): return _openbabel.vector3___imul__(*args)
def randomUnitVector(*args): return _openbabel.vector3_randomUnitVector(*args)
def normalize(*args): return _openbabel.vector3_normalize(*args)
def CanBeNormalized(*args): return _openbabel.vector3_CanBeNormalized(*args)
def length_2(*args): return _openbabel.vector3_length_2(*args)
def length(*args): return _openbabel.vector3_length(*args)
def x(*args): return _openbabel.vector3_x(*args)
def y(*args): return _openbabel.vector3_y(*args)
def z(*args): return _openbabel.vector3_z(*args)
def __eq__(*args): return _openbabel.vector3___eq__(*args)
def __ne__(*args): return _openbabel.vector3___ne__(*args)
def IsApprox(*args): return _openbabel.vector3_IsApprox(*args)
def distSq(*args): return _openbabel.vector3_distSq(*args)
def createOrthoVector(*args): return _openbabel.vector3_createOrthoVector(*args)
__swig_destroy__ = _openbabel.delete_vector3
__del__ = lambda self : None;
vector3_swigregister = _openbabel.vector3_swigregister
vector3_swigregister(vector3)
__lshift__ = _openbabel.__lshift__
__add__ = _openbabel.__add__
__div__ = _openbabel.__div__
dot = _openbabel.dot
cross = _openbabel.cross
vectorAngle = _openbabel.vectorAngle
CalcTorsionAngle = _openbabel.CalcTorsionAngle
Point2Plane = _openbabel.Point2Plane
Point2PlaneAngle = _openbabel.Point2PlaneAngle
Trim = _openbabel.Trim
UndefinedData = _openbabel.UndefinedData
PairData = _openbabel.PairData
EnergyData = _openbabel.EnergyData
CommentData = _openbabel.CommentData
ConformerData = _openbabel.ConformerData
ExternalBondData = _openbabel.ExternalBondData
RotamerList = _openbabel.RotamerList
VirtualBondData = _openbabel.VirtualBondData
RingData = _openbabel.RingData
TorsionData = _openbabel.TorsionData
AngleData = _openbabel.AngleData
SerialNums = _openbabel.SerialNums
UnitCell = _openbabel.UnitCell
SpinData = _openbabel.SpinData
ChargeData = _openbabel.ChargeData
SymmetryData = _openbabel.SymmetryData
ChiralData = _openbabel.ChiralData
OccupationData = _openbabel.OccupationData
DensityData = _openbabel.DensityData
ElectronicData = _openbabel.ElectronicData
VibrationData = _openbabel.VibrationData
RotationData = _openbabel.RotationData
NuclearData = _openbabel.NuclearData
SetData = _openbabel.SetData
CustomData0 = _openbabel.CustomData0
CustomData1 = _openbabel.CustomData1
CustomData2 = _openbabel.CustomData2
CustomData3 = _openbabel.CustomData3
CustomData4 = _openbabel.CustomData4
CustomData5 = _openbabel.CustomData5
CustomData6 = _openbabel.CustomData6
CustomData7 = _openbabel.CustomData7
CustomData8 = _openbabel.CustomData8
CustomData9 = _openbabel.CustomData9
CustomData10 = _openbabel.CustomData10
CustomData11 = _openbabel.CustomData11
CustomData12 = _openbabel.CustomData12
CustomData13 = _openbabel.CustomData13
CustomData14 = _openbabel.CustomData14
CustomData15 = _openbabel.CustomData15
any = _openbabel.any
fileformatInput = _openbabel.fileformatInput
userInput = _openbabel.userInput
perceived = _openbabel.perceived
external = _openbabel.external
class OBGenericData(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBGenericData_swiginit(self,_openbabel.new_OBGenericData(*args))
def Clone(*args): return _openbabel.OBGenericData_Clone(*args)
__swig_destroy__ = _openbabel.delete_OBGenericData
__del__ = lambda self : None;
def SetAttribute(*args): return _openbabel.OBGenericData_SetAttribute(*args)
def SetOrigin(*args): return _openbabel.OBGenericData_SetOrigin(*args)
def GetAttribute(*args): return _openbabel.OBGenericData_GetAttribute(*args)
def GetDataType(*args): return _openbabel.OBGenericData_GetDataType(*args)
def GetValue(*args): return _openbabel.OBGenericData_GetValue(*args)
def GetOrigin(*args): return _openbabel.OBGenericData_GetOrigin(*args)
OBGenericData_swigregister = _openbabel.OBGenericData_swigregister
OBGenericData_swigregister(OBGenericData)
__sub__ = _openbabel.__sub__
__mul__ = _openbabel.__mul__
cvar = _openbabel.cvar
VZero = cvar.VZero
VX = cvar.VX
VY = cvar.VY
VZ = cvar.VZ
class OBCommentData(OBGenericData):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBCommentData_swiginit(self,_openbabel.new_OBCommentData(*args))
def Clone(*args): return _openbabel.OBCommentData_Clone(*args)
def SetData(*args): return _openbabel.OBCommentData_SetData(*args)
def GetData(*args): return _openbabel.OBCommentData_GetData(*args)
def GetValue(*args): return _openbabel.OBCommentData_GetValue(*args)
__swig_destroy__ = _openbabel.delete_OBCommentData
__del__ = lambda self : None;
OBCommentData_swigregister = _openbabel.OBCommentData_swigregister
OBCommentData_swigregister(OBCommentData)
class OBExternalBond(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBExternalBond_swiginit(self,_openbabel.new_OBExternalBond(*args))
__swig_destroy__ = _openbabel.delete_OBExternalBond
__del__ = lambda self : None;
def GetIdx(*args): return _openbabel.OBExternalBond_GetIdx(*args)
def GetAtom(*args): return _openbabel.OBExternalBond_GetAtom(*args)
def GetBond(*args): return _openbabel.OBExternalBond_GetBond(*args)
def SetIdx(*args): return _openbabel.OBExternalBond_SetIdx(*args)
def SetAtom(*args): return _openbabel.OBExternalBond_SetAtom(*args)
def SetBond(*args): return _openbabel.OBExternalBond_SetBond(*args)
OBExternalBond_swigregister = _openbabel.OBExternalBond_swigregister
OBExternalBond_swigregister(OBExternalBond)
class OBExternalBondData(OBGenericData):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBExternalBondData_swiginit(self,_openbabel.new_OBExternalBondData(*args))
def Clone(*args): return _openbabel.OBExternalBondData_Clone(*args)
def SetData(*args): return _openbabel.OBExternalBondData_SetData(*args)
def GetData(*args): return _openbabel.OBExternalBondData_GetData(*args)
__swig_destroy__ = _openbabel.delete_OBExternalBondData
__del__ = lambda self : None;
OBExternalBondData_swigregister = _openbabel.OBExternalBondData_swigregister
OBExternalBondData_swigregister(OBExternalBondData)
class OBPairData(OBGenericData):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBPairData_swiginit(self,_openbabel.new_OBPairData(*args))
def Clone(*args): return _openbabel.OBPairData_Clone(*args)
def SetValue(*args): return _openbabel.OBPairData_SetValue(*args)
def GetValue(*args): return _openbabel.OBPairData_GetValue(*args)
__swig_destroy__ = _openbabel.delete_OBPairData
__del__ = lambda self : None;
OBPairData_swigregister = _openbabel.OBPairData_swigregister
OBPairData_swigregister(OBPairData)
class OBSetData(OBGenericData):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBSetData_swiginit(self,_openbabel.new_OBSetData(*args))
def Clone(*args): return _openbabel.OBSetData_Clone(*args)
def AddData(*args): return _openbabel.OBSetData_AddData(*args)
def SetData(*args): return _openbabel.OBSetData_SetData(*args)
def GetData(*args): return _openbabel.OBSetData_GetData(*args)
def GetBegin(*args): return _openbabel.OBSetData_GetBegin(*args)
def GetEnd(*args): return _openbabel.OBSetData_GetEnd(*args)
def DeleteData(*args): return _openbabel.OBSetData_DeleteData(*args)
__swig_destroy__ = _openbabel.delete_OBSetData
__del__ = lambda self : None;
OBSetData_swigregister = _openbabel.OBSetData_swigregister
OBSetData_swigregister(OBSetData)
class OBVirtualBond(OBGenericData):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def Clone(*args): return _openbabel.OBVirtualBond_Clone(*args)
def __init__(self, *args):
_openbabel.OBVirtualBond_swiginit(self,_openbabel.new_OBVirtualBond(*args))
def GetBgn(*args): return _openbabel.OBVirtualBond_GetBgn(*args)
def GetEnd(*args): return _openbabel.OBVirtualBond_GetEnd(*args)
def GetOrder(*args): return _openbabel.OBVirtualBond_GetOrder(*args)
def GetStereo(*args): return _openbabel.OBVirtualBond_GetStereo(*args)
__swig_destroy__ = _openbabel.delete_OBVirtualBond
__del__ = lambda self : None;
OBVirtualBond_swigregister = _openbabel.OBVirtualBond_swigregister
OBVirtualBond_swigregister(OBVirtualBond)
class OBRingData(OBGenericData):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBRingData_swiginit(self,_openbabel.new_OBRingData(*args))
def Clone(*args): return _openbabel.OBRingData_Clone(*args)
__swig_destroy__ = _openbabel.delete_OBRingData
__del__ = lambda self : None;
def SetData(*args): return _openbabel.OBRingData_SetData(*args)
def PushBack(*args): return _openbabel.OBRingData_PushBack(*args)
def GetData(*args): return _openbabel.OBRingData_GetData(*args)
def BeginRings(*args): return _openbabel.OBRingData_BeginRings(*args)
def EndRings(*args): return _openbabel.OBRingData_EndRings(*args)
def BeginRing(*args): return _openbabel.OBRingData_BeginRing(*args)
def NextRing(*args): return _openbabel.OBRingData_NextRing(*args)
OBRingData_swigregister = _openbabel.OBRingData_swigregister
OBRingData_swigregister(OBRingData)
class OBUnitCell(OBGenericData):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
Undefined = _openbabel.OBUnitCell_Undefined
Triclinic = _openbabel.OBUnitCell_Triclinic
Monoclinic = _openbabel.OBUnitCell_Monoclinic
Orthorhombic = _openbabel.OBUnitCell_Orthorhombic
Tetragonal = _openbabel.OBUnitCell_Tetragonal
Rhombohedral = _openbabel.OBUnitCell_Rhombohedral
Hexagonal = _openbabel.OBUnitCell_Hexagonal
Cubic = _openbabel.OBUnitCell_Cubic
def __init__(self, *args):
_openbabel.OBUnitCell_swiginit(self,_openbabel.new_OBUnitCell(*args))
def Clone(*args): return _openbabel.OBUnitCell_Clone(*args)
__swig_destroy__ = _openbabel.delete_OBUnitCell
__del__ = lambda self : None;
def SetData(*args): return _openbabel.OBUnitCell_SetData(*args)
def SetOffset(*args): return _openbabel.OBUnitCell_SetOffset(*args)
def SetSpaceGroup(*args): return _openbabel.OBUnitCell_SetSpaceGroup(*args)
def SetLatticeType(*args): return _openbabel.OBUnitCell_SetLatticeType(*args)
def GetA(*args): return _openbabel.OBUnitCell_GetA(*args)
def GetB(*args): return _openbabel.OBUnitCell_GetB(*args)
def GetC(*args): return _openbabel.OBUnitCell_GetC(*args)
def GetAlpha(*args): return _openbabel.OBUnitCell_GetAlpha(*args)
def GetBeta(*args): return _openbabel.OBUnitCell_GetBeta(*args)
def GetGamma(*args): return _openbabel.OBUnitCell_GetGamma(*args)
def GetOffset(*args): return _openbabel.OBUnitCell_GetOffset(*args)
def GetSpaceGroup(*args): return _openbabel.OBUnitCell_GetSpaceGroup(*args)
def GetLatticeType(*args): return _openbabel.OBUnitCell_GetLatticeType(*args)
def GetCellVectors(*args): return _openbabel.OBUnitCell_GetCellVectors(*args)
def GetCellMatrix(*args): return _openbabel.OBUnitCell_GetCellMatrix(*args)
def GetOrthoMatrix(*args): return _openbabel.OBUnitCell_GetOrthoMatrix(*args)
def GetFractionalMatrix(*args): return _openbabel.OBUnitCell_GetFractionalMatrix(*args)
def GetSpaceGroupNumber(*args): return _openbabel.OBUnitCell_GetSpaceGroupNumber(*args)
def GetCellVolume(*args): return _openbabel.OBUnitCell_GetCellVolume(*args)
OBUnitCell_swigregister = _openbabel.OBUnitCell_swigregister
OBUnitCell_swigregister(OBUnitCell)
class OBConformerData(OBGenericData):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBConformerData_swiginit(self,_openbabel.new_OBConformerData(*args))
def Clone(*args): return _openbabel.OBConformerData_Clone(*args)
__swig_destroy__ = _openbabel.delete_OBConformerData
__del__ = lambda self : None;
def SetDimension(*args): return _openbabel.OBConformerData_SetDimension(*args)
def SetEnergies(*args): return _openbabel.OBConformerData_SetEnergies(*args)
def SetForces(*args): return _openbabel.OBConformerData_SetForces(*args)
def SetVelocities(*args): return _openbabel.OBConformerData_SetVelocities(*args)
def SetDisplacements(*args): return _openbabel.OBConformerData_SetDisplacements(*args)
def SetData(*args): return _openbabel.OBConformerData_SetData(*args)
def GetDimension(*args): return _openbabel.OBConformerData_GetDimension(*args)
def GetEnergies(*args): return _openbabel.OBConformerData_GetEnergies(*args)
def GetForces(*args): return _openbabel.OBConformerData_GetForces(*args)
def GetVelocities(*args): return _openbabel.OBConformerData_GetVelocities(*args)
def GetDisplacements(*args): return _openbabel.OBConformerData_GetDisplacements(*args)
def GetData(*args): return _openbabel.OBConformerData_GetData(*args)
OBConformerData_swigregister = _openbabel.OBConformerData_swigregister
OBConformerData_swigregister(OBConformerData)
class OBSymmetryData(OBGenericData):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBSymmetryData_swiginit(self,_openbabel.new_OBSymmetryData(*args))
def Clone(*args): return _openbabel.OBSymmetryData_Clone(*args)
__swig_destroy__ = _openbabel.delete_OBSymmetryData
__del__ = lambda self : None;
def SetData(*args): return _openbabel.OBSymmetryData_SetData(*args)
def SetPointGroup(*args): return _openbabel.OBSymmetryData_SetPointGroup(*args)
def SetSpaceGroup(*args): return _openbabel.OBSymmetryData_SetSpaceGroup(*args)
def GetPointGroup(*args): return _openbabel.OBSymmetryData_GetPointGroup(*args)
def GetSpaceGroup(*args): return _openbabel.OBSymmetryData_GetSpaceGroup(*args)
OBSymmetryData_swigregister = _openbabel.OBSymmetryData_swigregister
OBSymmetryData_swigregister(OBSymmetryData)
class OBTorsion(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBTorsion_swiginit(self,_openbabel.new_OBTorsion(*args))
__swig_destroy__ = _openbabel.delete_OBTorsion
__del__ = lambda self : None;
def Clear(*args): return _openbabel.OBTorsion_Clear(*args)
def Empty(*args): return _openbabel.OBTorsion_Empty(*args)
def AddTorsion(*args): return _openbabel.OBTorsion_AddTorsion(*args)
def SetAngle(*args): return _openbabel.OBTorsion_SetAngle(*args)
def SetData(*args): return _openbabel.OBTorsion_SetData(*args)
def GetAngle(*args): return _openbabel.OBTorsion_GetAngle(*args)
def GetBondIdx(*args): return _openbabel.OBTorsion_GetBondIdx(*args)
def GetSize(*args): return _openbabel.OBTorsion_GetSize(*args)
def GetBC(*args): return _openbabel.OBTorsion_GetBC(*args)
def GetADs(*args): return _openbabel.OBTorsion_GetADs(*args)
def IsProtonRotor(*args): return _openbabel.OBTorsion_IsProtonRotor(*args)
OBTorsion_swigregister = _openbabel.OBTorsion_swigregister
OBTorsion_swigregister(OBTorsion)
class OBTorsionData(OBGenericData):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
def __init__(self): raise AttributeError, "No constructor defined"
__repr__ = _swig_repr
def Clone(*args): return _openbabel.OBTorsionData_Clone(*args)
def Clear(*args): return _openbabel.OBTorsionData_Clear(*args)
def GetData(*args): return _openbabel.OBTorsionData_GetData(*args)
def GetSize(*args): return _openbabel.OBTorsionData_GetSize(*args)
def SetData(*args): return _openbabel.OBTorsionData_SetData(*args)
def FillTorsionArray(*args): return _openbabel.OBTorsionData_FillTorsionArray(*args)
__swig_destroy__ = _openbabel.delete_OBTorsionData
__del__ = lambda self : None;
OBTorsionData_swigregister = _openbabel.OBTorsionData_swigregister
OBTorsionData_swigregister(OBTorsionData)
class OBAngle(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBAngle_swiginit(self,_openbabel.new_OBAngle(*args))
__swig_destroy__ = _openbabel.delete_OBAngle
__del__ = lambda self : None;
def __eq__(*args): return _openbabel.OBAngle___eq__(*args)
def Clear(*args): return _openbabel.OBAngle_Clear(*args)
def GetAngle(*args): return _openbabel.OBAngle_GetAngle(*args)
def SetAngle(*args): return _openbabel.OBAngle_SetAngle(*args)
def SetAtoms(*args): return _openbabel.OBAngle_SetAtoms(*args)
OBAngle_swigregister = _openbabel.OBAngle_swigregister
OBAngle_swigregister(OBAngle)
class OBAngleData(OBGenericData):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
def __init__(self): raise AttributeError, "No constructor defined"
__repr__ = _swig_repr
def Clone(*args): return _openbabel.OBAngleData_Clone(*args)
def Clear(*args): return _openbabel.OBAngleData_Clear(*args)
def FillAngleArray(*args): return _openbabel.OBAngleData_FillAngleArray(*args)
def SetData(*args): return _openbabel.OBAngleData_SetData(*args)
def GetSize(*args): return _openbabel.OBAngleData_GetSize(*args)
__swig_destroy__ = _openbabel.delete_OBAngleData
__del__ = lambda self : None;
OBAngleData_swigregister = _openbabel.OBAngleData_swigregister
OBAngleData_swigregister(OBAngleData)
output = _openbabel.output
input = _openbabel.input
calcvolume = _openbabel.calcvolume
class OBChiralData(OBGenericData):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBChiralData_swiginit(self,_openbabel.new_OBChiralData(*args))
def Clone(*args): return _openbabel.OBChiralData_Clone(*args)
__swig_destroy__ = _openbabel.delete_OBChiralData
__del__ = lambda self : None;
def Clear(*args): return _openbabel.OBChiralData_Clear(*args)
def GetAtom4Refs(*args): return _openbabel.OBChiralData_GetAtom4Refs(*args)
def GetAtomRef(*args): return _openbabel.OBChiralData_GetAtomRef(*args)
def SetAtom4Refs(*args): return _openbabel.OBChiralData_SetAtom4Refs(*args)
def AddAtomRef(*args): return _openbabel.OBChiralData_AddAtomRef(*args)
def GetSize(*args): return _openbabel.OBChiralData_GetSize(*args)
OBChiralData_swigregister = _openbabel.OBChiralData_swigregister
OBChiralData_swigregister(OBChiralData)
class OBSerialNums(OBGenericData):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBSerialNums_swiginit(self,_openbabel.new_OBSerialNums(*args))
def Clone(*args): return _openbabel.OBSerialNums_Clone(*args)
def GetData(*args): return _openbabel.OBSerialNums_GetData(*args)
def SetData(*args): return _openbabel.OBSerialNums_SetData(*args)
__swig_destroy__ = _openbabel.delete_OBSerialNums
__del__ = lambda self : None;
OBSerialNums_swigregister = _openbabel.OBSerialNums_swigregister
OBSerialNums_swigregister(OBSerialNums)
class OBVibrationData(OBGenericData):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBVibrationData_swiginit(self,_openbabel.new_OBVibrationData(*args))
__swig_destroy__ = _openbabel.delete_OBVibrationData
__del__ = lambda self : None;
def SetData(*args): return _openbabel.OBVibrationData_SetData(*args)
def GetLx(*args): return _openbabel.OBVibrationData_GetLx(*args)
def GetFrequencies(*args): return _openbabel.OBVibrationData_GetFrequencies(*args)
def GetIntensities(*args): return _openbabel.OBVibrationData_GetIntensities(*args)
def GetNumberOfFrequencies(*args): return _openbabel.OBVibrationData_GetNumberOfFrequencies(*args)
OBVibrationData_swigregister = _openbabel.OBVibrationData_swigregister
OBVibrationData_swigregister(OBVibrationData)
class OBBase(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
__swig_destroy__ = _openbabel.delete_OBBase
__del__ = lambda self : None;
def Clear(*args): return _openbabel.OBBase_Clear(*args)
def DoTransformations(*args): return _openbabel.OBBase_DoTransformations(*args)
ClassDescription = staticmethod(_openbabel.OBBase_ClassDescription)
def HasData(*args): return _openbabel.OBBase_HasData(*args)
def DeleteData(*args): return _openbabel.OBBase_DeleteData(*args)
def SetData(*args): return _openbabel.OBBase_SetData(*args)
def DataSize(*args): return _openbabel.OBBase_DataSize(*args)
def GetData(*args): return _openbabel.OBBase_GetData(*args)
def BeginData(*args): return _openbabel.OBBase_BeginData(*args)
def EndData(*args): return _openbabel.OBBase_EndData(*args)
def __init__(self, *args):
_openbabel.OBBase_swiginit(self,_openbabel.new_OBBase(*args))
OBBase_swigregister = _openbabel.OBBase_swigregister
OBBase_swigregister(OBBase)
tokenize = _openbabel.tokenize
OBBase_ClassDescription = _openbabel.OBBase_ClassDescription
class pluginiterFingerprint(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def Register(*args): return _openbabel.pluginiterFingerprint_Register(*args)
def FindType(*args): return _openbabel.pluginiterFingerprint_FindType(*args)
def FindDefaultType(*args): return _openbabel.pluginiterFingerprint_FindDefaultType(*args)
def ID(*args): return _openbabel.pluginiterFingerprint_ID(*args)
def ToStart(*args): return _openbabel.pluginiterFingerprint_ToStart(*args)
def inc(*args): return _openbabel.pluginiterFingerprint_inc(*args)
def good(*args): return _openbabel.pluginiterFingerprint_good(*args)
def deref(*args): return _openbabel.pluginiterFingerprint_deref(*args)
def __init__(self, *args):
_openbabel.pluginiterFingerprint_swiginit(self,_openbabel.new_pluginiterFingerprint(*args))
__swig_destroy__ = _openbabel.delete_pluginiterFingerprint
__del__ = lambda self : None;
def Iter(*args): return _openbabel.pluginiterFingerprint_Iter(*args)
def SetBit(*args): return _openbabel.pluginiterFingerprint_SetBit(*args)
def Fold(*args): return _openbabel.pluginiterFingerprint_Fold(*args)
def GetFingerprint(*args): return _openbabel.pluginiterFingerprint_GetFingerprint(*args)
def Description(*args): return _openbabel.pluginiterFingerprint_Description(*args)
def Flags(*args): return _openbabel.pluginiterFingerprint_Flags(*args)
def Tanimoto(*args): return _openbabel.pluginiterFingerprint_Tanimoto(*args)
def Getbitsperint(*args): return _openbabel.pluginiterFingerprint_Getbitsperint(*args)
def FindFingerprint(*args): return _openbabel.pluginiterFingerprint_FindFingerprint(*args)
pluginiterFingerprint_swigregister = _openbabel.pluginiterFingerprint_swigregister
pluginiterFingerprint_swigregister(pluginiterFingerprint)
class pluginiterForceField(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def Register(*args): return _openbabel.pluginiterForceField_Register(*args)
def FindType(*args): return _openbabel.pluginiterForceField_FindType(*args)
def FindDefaultType(*args): return _openbabel.pluginiterForceField_FindDefaultType(*args)
def ID(*args): return _openbabel.pluginiterForceField_ID(*args)
def ToStart(*args): return _openbabel.pluginiterForceField_ToStart(*args)
def inc(*args): return _openbabel.pluginiterForceField_inc(*args)
def good(*args): return _openbabel.pluginiterForceField_good(*args)
def deref(*args): return _openbabel.pluginiterForceField_deref(*args)
def __init__(self, *args):
_openbabel.pluginiterForceField_swiginit(self,_openbabel.new_pluginiterForceField(*args))
__swig_destroy__ = _openbabel.delete_pluginiterForceField
__del__ = lambda self : None;
def Iter(*args): return _openbabel.pluginiterForceField_Iter(*args)
def FindForceField(*args): return _openbabel.pluginiterForceField_FindForceField(*args)
def GetUnit(*args): return _openbabel.pluginiterForceField_GetUnit(*args)
def Setup(*args): return _openbabel.pluginiterForceField_Setup(*args)
def UpdateCoordinates(*args): return _openbabel.pluginiterForceField_UpdateCoordinates(*args)
def UpdateConformers(*args): return _openbabel.pluginiterForceField_UpdateConformers(*args)
def OBFFLog(*args): return _openbabel.pluginiterForceField_OBFFLog(*args)
def Energy(*args): return _openbabel.pluginiterForceField_Energy(*args)
def E_Bond(*args): return _openbabel.pluginiterForceField_E_Bond(*args)
def E_Angle(*args): return _openbabel.pluginiterForceField_E_Angle(*args)
def E_StrBnd(*args): return _openbabel.pluginiterForceField_E_StrBnd(*args)
def E_Torsion(*args): return _openbabel.pluginiterForceField_E_Torsion(*args)
def E_OOP(*args): return _openbabel.pluginiterForceField_E_OOP(*args)
def E_VDW(*args): return _openbabel.pluginiterForceField_E_VDW(*args)
def E_Electrostatic(*args): return _openbabel.pluginiterForceField_E_Electrostatic(*args)
def SetLogFile(*args): return _openbabel.pluginiterForceField_SetLogFile(*args)
def SetLogLevel(*args): return _openbabel.pluginiterForceField_SetLogLevel(*args)
def GetLogLevel(*args): return _openbabel.pluginiterForceField_GetLogLevel(*args)
def SystematicRotorSearch(*args): return _openbabel.pluginiterForceField_SystematicRotorSearch(*args)
def LineSearch(*args): return _openbabel.pluginiterForceField_LineSearch(*args)
def SteepestDescent(*args): return _openbabel.pluginiterForceField_SteepestDescent(*args)
def SteepestDescentInitialize(*args): return _openbabel.pluginiterForceField_SteepestDescentInitialize(*args)
def SteepestDescentTakeNSteps(*args): return _openbabel.pluginiterForceField_SteepestDescentTakeNSteps(*args)
def ConjugateGradients(*args): return _openbabel.pluginiterForceField_ConjugateGradients(*args)
def ConjugateGradientsInitialize(*args): return _openbabel.pluginiterForceField_ConjugateGradientsInitialize(*args)
def ConjugateGradientsTakeNSteps(*args): return _openbabel.pluginiterForceField_ConjugateGradientsTakeNSteps(*args)
def Validate(*args): return _openbabel.pluginiterForceField_Validate(*args)
def ValidateGradients(*args): return _openbabel.pluginiterForceField_ValidateGradients(*args)
def ValidateGradientError(*args): return _openbabel.pluginiterForceField_ValidateGradientError(*args)
def VectorLengthDerivative(*args): return _openbabel.pluginiterForceField_VectorLengthDerivative(*args)
def VectorAngleDerivative(*args): return _openbabel.pluginiterForceField_VectorAngleDerivative(*args)
def VectorTorsionDerivative(*args): return _openbabel.pluginiterForceField_VectorTorsionDerivative(*args)
def kludge(*args): return _openbabel.pluginiterForceField_kludge(*args)
pluginiterForceField_swigregister = _openbabel.pluginiterForceField_swigregister
pluginiterForceField_swigregister(pluginiterForceField)
obError = _openbabel.obError
obWarning = _openbabel.obWarning
obInfo = _openbabel.obInfo
obAuditMsg = _openbabel.obAuditMsg
obDebug = _openbabel.obDebug
class OBError(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBError_swiginit(self,_openbabel.new_OBError(*args))
def message(*args): return _openbabel.OBError_message(*args)
def GetMethod(*args): return _openbabel.OBError_GetMethod(*args)
def GetError(*args): return _openbabel.OBError_GetError(*args)
def GetExplanation(*args): return _openbabel.OBError_GetExplanation(*args)
def GetPossibleCause(*args): return _openbabel.OBError_GetPossibleCause(*args)
def GetSuggestedRemedy(*args): return _openbabel.OBError_GetSuggestedRemedy(*args)
def GetLevel(*args): return _openbabel.OBError_GetLevel(*args)
__swig_destroy__ = _openbabel.delete_OBError
__del__ = lambda self : None;
OBError_swigregister = _openbabel.OBError_swigregister
OBError_swigregister(OBError)
class OBMessageHandler(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBMessageHandler_swiginit(self,_openbabel.new_OBMessageHandler(*args))
__swig_destroy__ = _openbabel.delete_OBMessageHandler
__del__ = lambda self : None;
def ThrowError(*args): return _openbabel.OBMessageHandler_ThrowError(*args)
def GetMessagesOfLevel(*args): return _openbabel.OBMessageHandler_GetMessagesOfLevel(*args)
def StartLogging(*args): return _openbabel.OBMessageHandler_StartLogging(*args)
def StopLogging(*args): return _openbabel.OBMessageHandler_StopLogging(*args)
def SetMaxLogEntries(*args): return _openbabel.OBMessageHandler_SetMaxLogEntries(*args)
def GetMaxLogEntries(*args): return _openbabel.OBMessageHandler_GetMaxLogEntries(*args)
def ClearLog(*args): return _openbabel.OBMessageHandler_ClearLog(*args)
def SetOutputLevel(*args): return _openbabel.OBMessageHandler_SetOutputLevel(*args)
def GetOutputLevel(*args): return _openbabel.OBMessageHandler_GetOutputLevel(*args)
def SetOutputStream(*args): return _openbabel.OBMessageHandler_SetOutputStream(*args)
def GetOutputStream(*args): return _openbabel.OBMessageHandler_GetOutputStream(*args)
def StartErrorWrap(*args): return _openbabel.OBMessageHandler_StartErrorWrap(*args)
def StopErrorWrap(*args): return _openbabel.OBMessageHandler_StopErrorWrap(*args)
def GetErrorMessageCount(*args): return _openbabel.OBMessageHandler_GetErrorMessageCount(*args)
def GetWarningMessageCount(*args): return _openbabel.OBMessageHandler_GetWarningMessageCount(*args)
def GetInfoMessageCount(*args): return _openbabel.OBMessageHandler_GetInfoMessageCount(*args)
def GetAuditMessageCount(*args): return _openbabel.OBMessageHandler_GetAuditMessageCount(*args)
def GetDebugMessageCount(*args): return _openbabel.OBMessageHandler_GetDebugMessageCount(*args)
def GetMessageSummary(*args): return _openbabel.OBMessageHandler_GetMessageSummary(*args)
OBMessageHandler_swigregister = _openbabel.OBMessageHandler_swigregister
OBMessageHandler_swigregister(OBMessageHandler)
class obLogBuf(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
__swig_destroy__ = _openbabel.delete_obLogBuf
__del__ = lambda self : None;
def __init__(self, *args):
_openbabel.obLogBuf_swiginit(self,_openbabel.new_obLogBuf(*args))
obLogBuf_swigregister = _openbabel.obLogBuf_swigregister
obLogBuf_swigregister(obLogBuf)
class OBFormat(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
def __init__(self): raise AttributeError, "No constructor defined"
__repr__ = _swig_repr
def ReadMolecule(*args): return _openbabel.OBFormat_ReadMolecule(*args)
def ReadChemObject(*args): return _openbabel.OBFormat_ReadChemObject(*args)
def WriteMolecule(*args): return _openbabel.OBFormat_WriteMolecule(*args)
def WriteChemObject(*args): return _openbabel.OBFormat_WriteChemObject(*args)
def Description(*args): return _openbabel.OBFormat_Description(*args)
def TargetClassDescription(*args): return _openbabel.OBFormat_TargetClassDescription(*args)
def GetType(*args): return _openbabel.OBFormat_GetType(*args)
def SpecificationURL(*args): return _openbabel.OBFormat_SpecificationURL(*args)
def GetMIMEType(*args): return _openbabel.OBFormat_GetMIMEType(*args)
def Flags(*args): return _openbabel.OBFormat_Flags(*args)
def SkipObjects(*args): return _openbabel.OBFormat_SkipObjects(*args)
def MakeNewInstance(*args): return _openbabel.OBFormat_MakeNewInstance(*args)
__swig_destroy__ = _openbabel.delete_OBFormat
__del__ = lambda self : None;
OBFormat_swigregister = _openbabel.OBFormat_swigregister
OBFormat_swigregister(OBFormat)
class CharPtrLess(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __call__(*args): return _openbabel.CharPtrLess___call__(*args)
def __init__(self, *args):
_openbabel.CharPtrLess_swiginit(self,_openbabel.new_CharPtrLess(*args))
__swig_destroy__ = _openbabel.delete_CharPtrLess
__del__ = lambda self : None;
CharPtrLess_swigregister = _openbabel.CharPtrLess_swigregister
CharPtrLess_swigregister(CharPtrLess)
class OBConversion(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBConversion_swiginit(self,_openbabel.new_OBConversion(*args))
__swig_destroy__ = _openbabel.delete_OBConversion
__del__ = lambda self : None;
RegisterFormat = staticmethod(_openbabel.OBConversion_RegisterFormat)
FindFormat = staticmethod(_openbabel.OBConversion_FindFormat)
FormatFromExt = staticmethod(_openbabel.OBConversion_FormatFromExt)
FormatFromMIME = staticmethod(_openbabel.OBConversion_FormatFromMIME)
GetNextFormat = staticmethod(_openbabel.OBConversion_GetNextFormat)
Description = staticmethod(_openbabel.OBConversion_Description)
def GetInStream(*args): return _openbabel.OBConversion_GetInStream(*args)
def GetOutStream(*args): return _openbabel.OBConversion_GetOutStream(*args)
def SetInStream(*args): return _openbabel.OBConversion_SetInStream(*args)
def SetOutStream(*args): return _openbabel.OBConversion_SetOutStream(*args)
def SetInAndOutFormats(*args): return _openbabel.OBConversion_SetInAndOutFormats(*args)
def SetInFormat(*args): return _openbabel.OBConversion_SetInFormat(*args)
def SetOutFormat(*args): return _openbabel.OBConversion_SetOutFormat(*args)
def GetInFormat(*args): return _openbabel.OBConversion_GetInFormat(*args)
def GetOutFormat(*args): return _openbabel.OBConversion_GetOutFormat(*args)
def GetInFilename(*args): return _openbabel.OBConversion_GetInFilename(*args)
def GetInPos(*args): return _openbabel.OBConversion_GetInPos(*args)
def GetInLen(*args): return _openbabel.OBConversion_GetInLen(*args)
def GetTitle(*args): return _openbabel.OBConversion_GetTitle(*args)
def GetAuxConv(*args): return _openbabel.OBConversion_GetAuxConv(*args)
def SetAuxConv(*args): return _openbabel.OBConversion_SetAuxConv(*args)
INOPTIONS = _openbabel.OBConversion_INOPTIONS
OUTOPTIONS = _openbabel.OBConversion_OUTOPTIONS
GENOPTIONS = _openbabel.OBConversion_GENOPTIONS
def IsOption(*args): return _openbabel.OBConversion_IsOption(*args)
def GetOptions(*args): return _openbabel.OBConversion_GetOptions(*args)
def AddOption(*args): return _openbabel.OBConversion_AddOption(*args)
def RemoveOption(*args): return _openbabel.OBConversion_RemoveOption(*args)
def SetOptions(*args): return _openbabel.OBConversion_SetOptions(*args)
RegisterOptionParam = staticmethod(_openbabel.OBConversion_RegisterOptionParam)
GetOptionParams = staticmethod(_openbabel.OBConversion_GetOptionParams)
def GetSupportedInputFormat(*args): return _openbabel.OBConversion_GetSupportedInputFormat(*args)
def GetSupportedOutputFormat(*args): return _openbabel.OBConversion_GetSupportedOutputFormat(*args)
def Convert(*args): return _openbabel.OBConversion_Convert(*args)
def FullConvert(*args): return _openbabel.OBConversion_FullConvert(*args)
def AddChemObject(*args): return _openbabel.OBConversion_AddChemObject(*args)
def GetChemObject(*args): return _openbabel.OBConversion_GetChemObject(*args)
def IsLast(*args): return _openbabel.OBConversion_IsLast(*args)
def IsFirstInput(*args): return _openbabel.OBConversion_IsFirstInput(*args)
def GetOutputIndex(*args): return _openbabel.OBConversion_GetOutputIndex(*args)
def SetOutputIndex(*args): return _openbabel.OBConversion_SetOutputIndex(*args)
def SetMoreFilesToCome(*args): return _openbabel.OBConversion_SetMoreFilesToCome(*args)
def SetOneObjectOnly(*args): return _openbabel.OBConversion_SetOneObjectOnly(*args)
def SetLast(*args): return _openbabel.OBConversion_SetLast(*args)
GetDefaultFormat = staticmethod(_openbabel.OBConversion_GetDefaultFormat)
def Write(*args): return _openbabel.OBConversion_Write(*args)
def WriteString(*args): return _openbabel.OBConversion_WriteString(*args)
def WriteFile(*args): return _openbabel.OBConversion_WriteFile(*args)
def CloseOutFile(*args): return _openbabel.OBConversion_CloseOutFile(*args)
def Read(*args): return _openbabel.OBConversion_Read(*args)
def ReadString(*args): return _openbabel.OBConversion_ReadString(*args)
def ReadFile(*args): return _openbabel.OBConversion_ReadFile(*args)
OBConversion_swigregister = _openbabel.OBConversion_swigregister
OBConversion_swigregister(OBConversion)
OBConversion_RegisterFormat = _openbabel.OBConversion_RegisterFormat
OBConversion_FindFormat = _openbabel.OBConversion_FindFormat
OBConversion_FormatFromExt = _openbabel.OBConversion_FormatFromExt
OBConversion_FormatFromMIME = _openbabel.OBConversion_FormatFromMIME
OBConversion_GetNextFormat = _openbabel.OBConversion_GetNextFormat
OBConversion_Description = _openbabel.OBConversion_Description
OBConversion_RegisterOptionParam = _openbabel.OBConversion_RegisterOptionParam
OBConversion_GetOptionParams = _openbabel.OBConversion_GetOptionParams
OBConversion_GetDefaultFormat = _openbabel.OBConversion_GetDefaultFormat
NOTREADABLE = _openbabel.NOTREADABLE
READONEONLY = _openbabel.READONEONLY
READBINARY = _openbabel.READBINARY
ZEROATOMSOK = _openbabel.ZEROATOMSOK
NOTWRITABLE = _openbabel.NOTWRITABLE
WRITEONEONLY = _openbabel.WRITEONEONLY
WRITEBINARY = _openbabel.WRITEBINARY
READXML = _openbabel.READXML
DEFAULTFORMAT = _openbabel.DEFAULTFORMAT
class OBResidue(OBBase):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBResidue_swiginit(self,_openbabel.new_OBResidue(*args))
__swig_destroy__ = _openbabel.delete_OBResidue
__del__ = lambda self : None;
def AddAtom(*args): return _openbabel.OBResidue_AddAtom(*args)
def InsertAtom(*args): return _openbabel.OBResidue_InsertAtom(*args)
def RemoveAtom(*args): return _openbabel.OBResidue_RemoveAtom(*args)
def Clear(*args): return _openbabel.OBResidue_Clear(*args)
def SetName(*args): return _openbabel.OBResidue_SetName(*args)
def SetNum(*args): return _openbabel.OBResidue_SetNum(*args)
def SetChain(*args): return _openbabel.OBResidue_SetChain(*args)
def SetChainNum(*args): return _openbabel.OBResidue_SetChainNum(*args)
def SetIdx(*args): return _openbabel.OBResidue_SetIdx(*args)
def SetAtomID(*args): return _openbabel.OBResidue_SetAtomID(*args)
def SetHetAtom(*args): return _openbabel.OBResidue_SetHetAtom(*args)
def SetSerialNum(*args): return _openbabel.OBResidue_SetSerialNum(*args)
def GetName(*args): return _openbabel.OBResidue_GetName(*args)
def GetNum(*args): return _openbabel.OBResidue_GetNum(*args)
def GetNumAtoms(*args): return _openbabel.OBResidue_GetNumAtoms(*args)
def GetChain(*args): return _openbabel.OBResidue_GetChain(*args)
def GetChainNum(*args): return _openbabel.OBResidue_GetChainNum(*args)
def GetIdx(*args): return _openbabel.OBResidue_GetIdx(*args)
def GetResKey(*args): return _openbabel.OBResidue_GetResKey(*args)
def GetAtoms(*args): return _openbabel.OBResidue_GetAtoms(*args)
def GetBonds(*args): return _openbabel.OBResidue_GetBonds(*args)
def GetAtomID(*args): return _openbabel.OBResidue_GetAtomID(*args)
def GetSerialNum(*args): return _openbabel.OBResidue_GetSerialNum(*args)
def GetAminoAcidProperty(*args): return _openbabel.OBResidue_GetAminoAcidProperty(*args)
def GetAtomProperty(*args): return _openbabel.OBResidue_GetAtomProperty(*args)
def GetResidueProperty(*args): return _openbabel.OBResidue_GetResidueProperty(*args)
def IsHetAtom(*args): return _openbabel.OBResidue_IsHetAtom(*args)
def IsResidueType(*args): return _openbabel.OBResidue_IsResidueType(*args)
def BeginAtoms(*args): return _openbabel.OBResidue_BeginAtoms(*args)
def EndAtoms(*args): return _openbabel.OBResidue_EndAtoms(*args)
def BeginAtom(*args): return _openbabel.OBResidue_BeginAtom(*args)
def NextAtom(*args): return _openbabel.OBResidue_NextAtom(*args)
OBResidue_swigregister = _openbabel.OBResidue_swigregister
OBResidue_swigregister(OBResidue)
MAXSETNO = _openbabel.MAXSETNO
MAXELEM = _openbabel.MAXELEM
MINELEM = _openbabel.MINELEM
MAXRES = _openbabel.MAXRES
MINRES = _openbabel.MINRES
AA_ALA = _openbabel.AA_ALA
AA_GLY = _openbabel.AA_GLY
AA_LEU = _openbabel.AA_LEU
AA_SER = _openbabel.AA_SER
AA_VAL = _openbabel.AA_VAL
AA_THR = _openbabel.AA_THR
AA_LYS = _openbabel.AA_LYS
AA_ASP = _openbabel.AA_ASP
AA_ILE = _openbabel.AA_ILE
AA_ASN = _openbabel.AA_ASN
AA_GLU = _openbabel.AA_GLU
AA_PRO = _openbabel.AA_PRO
AA_ARG = _openbabel.AA_ARG
AA_PHE = _openbabel.AA_PHE
AA_GLN = _openbabel.AA_GLN
AA_TYR = _openbabel.AA_TYR
AA_HIS = _openbabel.AA_HIS
AA_CYS = _openbabel.AA_CYS
AA_MET = _openbabel.AA_MET
AA_TRP = _openbabel.AA_TRP
ACIDIC = _openbabel.ACIDIC
ACYCLIC = _openbabel.ACYCLIC
ALIPHATIC = _openbabel.ALIPHATIC
AROMATIC = _openbabel.AROMATIC
BASIC = _openbabel.BASIC
BURIED = _openbabel.BURIED
CHARGED = _openbabel.CHARGED
CYCLIC = _openbabel.CYCLIC
HYDROPHOBIC = _openbabel.HYDROPHOBIC
LARGE = _openbabel.LARGE
MEDIUM = _openbabel.MEDIUM
NEGATIVE = _openbabel.NEGATIVE
NEUTRAL = _openbabel.NEUTRAL
POLAR = _openbabel.POLAR
POSITIVE = _openbabel.POSITIVE
SMALL = _openbabel.SMALL
SURFACE = _openbabel.SURFACE
ALPHA_CARBON = _openbabel.ALPHA_CARBON
AMINO_BACKBONE = _openbabel.AMINO_BACKBONE
BACKBONE = _openbabel.BACKBONE
CYSTEINE_SULPHUR = _openbabel.CYSTEINE_SULPHUR
LIGAND = _openbabel.LIGAND
NUCLEIC_BACKBONE = _openbabel.NUCLEIC_BACKBONE
SHAPELY_BACKBONE = _openbabel.SHAPELY_BACKBONE
SHAPELY_SPECIAL = _openbabel.SHAPELY_SPECIAL
SIDECHAIN = _openbabel.SIDECHAIN
SUGAR_PHOSPHATE = _openbabel.SUGAR_PHOSPHATE
ALA = _openbabel.ALA
GLY = _openbabel.GLY
LEU = _openbabel.LEU
SER = _openbabel.SER
VAL = _openbabel.VAL
THR = _openbabel.THR
LYS = _openbabel.LYS
ASP = _openbabel.ASP
ILE = _openbabel.ILE
ASN = _openbabel.ASN
GLU = _openbabel.GLU
PRO = _openbabel.PRO
ARG = _openbabel.ARG
PHE = _openbabel.PHE
GLN = _openbabel.GLN
TYR = _openbabel.TYR
HIS = _openbabel.HIS
CYS = _openbabel.CYS
MET = _openbabel.MET
TRP = _openbabel.TRP
ASX = _openbabel.ASX
GLX = _openbabel.GLX
PCA = _openbabel.PCA
HYP = _openbabel.HYP
A = _openbabel.A
C = _openbabel.C
G = _openbabel.G
T = _openbabel.T
U = _openbabel.U
UPLUS = _openbabel.UPLUS
I = _openbabel.I
_1MA = _openbabel._1MA
_5MC = _openbabel._5MC
OMC = _openbabel.OMC
_1MG = _openbabel._1MG
_2MG = _openbabel._2MG
M2G = _openbabel.M2G
_7MG = _openbabel._7MG
OMG = _openbabel.OMG
YG = _openbabel.YG
H2U = _openbabel.H2U
_5MU = _openbabel._5MU
PSU = _openbabel.PSU
UNK = _openbabel.UNK
ACE = _openbabel.ACE
FOR = _openbabel.FOR
HOH = _openbabel.HOH
DOD = _openbabel.DOD
SO4 = _openbabel.SO4
PO4 = _openbabel.PO4
NAD = _openbabel.NAD
COA = _openbabel.COA
NAP = _openbabel.NAP
NDP = _openbabel.NDP
AMINO = _openbabel.AMINO
AMINO_NUCLEO = _openbabel.AMINO_NUCLEO
COENZYME = _openbabel.COENZYME
ION = _openbabel.ION
NUCLEO = _openbabel.NUCLEO
PROTEIN = _openbabel.PROTEIN
PURINE = _openbabel.PURINE
PYRIMIDINE = _openbabel.PYRIMIDINE
SOLVENT = _openbabel.SOLVENT
WATER = _openbabel.WATER
class OBInternalCoord(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
_a = _swig_property(_openbabel.OBInternalCoord__a_get, _openbabel.OBInternalCoord__a_set)
_b = _swig_property(_openbabel.OBInternalCoord__b_get, _openbabel.OBInternalCoord__b_set)
_c = _swig_property(_openbabel.OBInternalCoord__c_get, _openbabel.OBInternalCoord__c_set)
_dst = _swig_property(_openbabel.OBInternalCoord__dst_get, _openbabel.OBInternalCoord__dst_set)
_ang = _swig_property(_openbabel.OBInternalCoord__ang_get, _openbabel.OBInternalCoord__ang_set)
_tor = _swig_property(_openbabel.OBInternalCoord__tor_get, _openbabel.OBInternalCoord__tor_set)
def __init__(self, *args):
_openbabel.OBInternalCoord_swiginit(self,_openbabel.new_OBInternalCoord(*args))
__swig_destroy__ = _openbabel.delete_OBInternalCoord
__del__ = lambda self : None;
OBInternalCoord_swigregister = _openbabel.OBInternalCoord_swigregister
OBInternalCoord_swigregister(OBInternalCoord)
OB_4RING_ATOM = _openbabel.OB_4RING_ATOM
OB_3RING_ATOM = _openbabel.OB_3RING_ATOM
OB_AROMATIC_ATOM = _openbabel.OB_AROMATIC_ATOM
OB_RING_ATOM = _openbabel.OB_RING_ATOM
OB_CSTEREO_ATOM = _openbabel.OB_CSTEREO_ATOM
OB_ACSTEREO_ATOM = _openbabel.OB_ACSTEREO_ATOM
OB_DONOR_ATOM = _openbabel.OB_DONOR_ATOM
OB_ACCEPTOR_ATOM = _openbabel.OB_ACCEPTOR_ATOM
OB_CHIRAL_ATOM = _openbabel.OB_CHIRAL_ATOM
OB_POS_CHIRAL_ATOM = _openbabel.OB_POS_CHIRAL_ATOM
OB_NEG_CHIRAL_ATOM = _openbabel.OB_NEG_CHIRAL_ATOM
OB_ATOM_HAS_NO_H = _openbabel.OB_ATOM_HAS_NO_H
class OBAtom(OBBase):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
Visit = _swig_property(_openbabel.OBAtom_Visit_get, _openbabel.OBAtom_Visit_set)
def __init__(self, *args):
_openbabel.OBAtom_swiginit(self,_openbabel.new_OBAtom(*args))
__swig_destroy__ = _openbabel.delete_OBAtom
__del__ = lambda self : None;
def Clear(*args): return _openbabel.OBAtom_Clear(*args)
def SetIdx(*args): return _openbabel.OBAtom_SetIdx(*args)
def SetHyb(*args): return _openbabel.OBAtom_SetHyb(*args)
def SetAtomicNum(*args): return _openbabel.OBAtom_SetAtomicNum(*args)
def SetIsotope(*args): return _openbabel.OBAtom_SetIsotope(*args)
def SetImplicitValence(*args): return _openbabel.OBAtom_SetImplicitValence(*args)
def IncrementImplicitValence(*args): return _openbabel.OBAtom_IncrementImplicitValence(*args)
def DecrementImplicitValence(*args): return _openbabel.OBAtom_DecrementImplicitValence(*args)
def SetFormalCharge(*args): return _openbabel.OBAtom_SetFormalCharge(*args)
def SetSpinMultiplicity(*args): return _openbabel.OBAtom_SetSpinMultiplicity(*args)
def SetType(*args): return _openbabel.OBAtom_SetType(*args)
def SetPartialCharge(*args): return _openbabel.OBAtom_SetPartialCharge(*args)
def SetCoordPtr(*args): return _openbabel.OBAtom_SetCoordPtr(*args)
def SetVector(*args): return _openbabel.OBAtom_SetVector(*args)
def SetResidue(*args): return _openbabel.OBAtom_SetResidue(*args)
def SetParent(*args): return _openbabel.OBAtom_SetParent(*args)
def SetAromatic(*args): return _openbabel.OBAtom_SetAromatic(*args)
def UnsetAromatic(*args): return _openbabel.OBAtom_UnsetAromatic(*args)
def SetClockwiseStereo(*args): return _openbabel.OBAtom_SetClockwiseStereo(*args)
def SetAntiClockwiseStereo(*args): return _openbabel.OBAtom_SetAntiClockwiseStereo(*args)
def SetPositiveStereo(*args): return _openbabel.OBAtom_SetPositiveStereo(*args)
def SetNegativeStereo(*args): return _openbabel.OBAtom_SetNegativeStereo(*args)
def UnsetStereo(*args): return _openbabel.OBAtom_UnsetStereo(*args)
def SetInRing(*args): return _openbabel.OBAtom_SetInRing(*args)
def SetChiral(*args): return _openbabel.OBAtom_SetChiral(*args)
def ClearCoordPtr(*args): return _openbabel.OBAtom_ClearCoordPtr(*args)
def GetFormalCharge(*args): return _openbabel.OBAtom_GetFormalCharge(*args)
def GetAtomicNum(*args): return _openbabel.OBAtom_GetAtomicNum(*args)
def GetIsotope(*args): return _openbabel.OBAtom_GetIsotope(*args)
def GetSpinMultiplicity(*args): return _openbabel.OBAtom_GetSpinMultiplicity(*args)
def GetAtomicMass(*args): return _openbabel.OBAtom_GetAtomicMass(*args)
def GetExactMass(*args): return _openbabel.OBAtom_GetExactMass(*args)
def GetIdx(*args): return _openbabel.OBAtom_GetIdx(*args)
def GetCoordinateIdx(*args): return _openbabel.OBAtom_GetCoordinateIdx(*args)
def GetCIdx(*args): return _openbabel.OBAtom_GetCIdx(*args)
def GetValence(*args): return _openbabel.OBAtom_GetValence(*args)
def GetHyb(*args): return _openbabel.OBAtom_GetHyb(*args)
def GetImplicitValence(*args): return _openbabel.OBAtom_GetImplicitValence(*args)
def GetHvyValence(*args): return _openbabel.OBAtom_GetHvyValence(*args)
def GetHeteroValence(*args): return _openbabel.OBAtom_GetHeteroValence(*args)
def GetType(*args): return _openbabel.OBAtom_GetType(*args)
def GetX(*args): return _openbabel.OBAtom_GetX(*args)
def GetY(*args): return _openbabel.OBAtom_GetY(*args)
def GetZ(*args): return _openbabel.OBAtom_GetZ(*args)
def x(*args): return _openbabel.OBAtom_x(*args)
def y(*args): return _openbabel.OBAtom_y(*args)
def z(*args): return _openbabel.OBAtom_z(*args)
def GetCoordinate(*args): return _openbabel.OBAtom_GetCoordinate(*args)
def GetVector(*args): return _openbabel.OBAtom_GetVector(*args)
def GetPartialCharge(*args): return _openbabel.OBAtom_GetPartialCharge(*args)
def GetResidue(*args): return _openbabel.OBAtom_GetResidue(*args)
def GetParent(*args): return _openbabel.OBAtom_GetParent(*args)
def GetNewBondVector(*args): return _openbabel.OBAtom_GetNewBondVector(*args)
def GetBond(*args): return _openbabel.OBAtom_GetBond(*args)
def GetNextAtom(*args): return _openbabel.OBAtom_GetNextAtom(*args)
def BeginBonds(*args): return _openbabel.OBAtom_BeginBonds(*args)
def EndBonds(*args): return _openbabel.OBAtom_EndBonds(*args)
def BeginBond(*args): return _openbabel.OBAtom_BeginBond(*args)
def NextBond(*args): return _openbabel.OBAtom_NextBond(*args)
def BeginNbrAtom(*args): return _openbabel.OBAtom_BeginNbrAtom(*args)
def NextNbrAtom(*args): return _openbabel.OBAtom_NextNbrAtom(*args)
def GetDistance(*args): return _openbabel.OBAtom_GetDistance(*args)
def GetAngle(*args): return _openbabel.OBAtom_GetAngle(*args)
def NewResidue(*args): return _openbabel.OBAtom_NewResidue(*args)
def AddResidue(*args): return _openbabel.OBAtom_AddResidue(*args)
def DeleteResidue(*args): return _openbabel.OBAtom_DeleteResidue(*args)
def AddBond(*args): return _openbabel.OBAtom_AddBond(*args)
def InsertBond(*args): return _openbabel.OBAtom_InsertBond(*args)
def DeleteBond(*args): return _openbabel.OBAtom_DeleteBond(*args)
def ClearBond(*args): return _openbabel.OBAtom_ClearBond(*args)
def HtoMethyl(*args): return _openbabel.OBAtom_HtoMethyl(*args)
def SetHybAndGeom(*args): return _openbabel.OBAtom_SetHybAndGeom(*args)
def ForceNoH(*args): return _openbabel.OBAtom_ForceNoH(*args)
def HasNoHForced(*args): return _openbabel.OBAtom_HasNoHForced(*args)
def CountFreeOxygens(*args): return _openbabel.OBAtom_CountFreeOxygens(*args)
def ImplicitHydrogenCount(*args): return _openbabel.OBAtom_ImplicitHydrogenCount(*args)
def ExplicitHydrogenCount(*args): return _openbabel.OBAtom_ExplicitHydrogenCount(*args)
def MemberOfRingCount(*args): return _openbabel.OBAtom_MemberOfRingCount(*args)
def MemberOfRingSize(*args): return _openbabel.OBAtom_MemberOfRingSize(*args)
def CountRingBonds(*args): return _openbabel.OBAtom_CountRingBonds(*args)
def SmallestBondAngle(*args): return _openbabel.OBAtom_SmallestBondAngle(*args)
def AverageBondAngle(*args): return _openbabel.OBAtom_AverageBondAngle(*args)
def BOSum(*args): return _openbabel.OBAtom_BOSum(*args)
def KBOSum(*args): return _openbabel.OBAtom_KBOSum(*args)
def HasResidue(*args): return _openbabel.OBAtom_HasResidue(*args)
def IsHydrogen(*args): return _openbabel.OBAtom_IsHydrogen(*args)
def IsCarbon(*args): return _openbabel.OBAtom_IsCarbon(*args)
def IsNitrogen(*args): return _openbabel.OBAtom_IsNitrogen(*args)
def IsOxygen(*args): return _openbabel.OBAtom_IsOxygen(*args)
def IsSulfur(*args): return _openbabel.OBAtom_IsSulfur(*args)
def IsPhosphorus(*args): return _openbabel.OBAtom_IsPhosphorus(*args)
def IsAromatic(*args): return _openbabel.OBAtom_IsAromatic(*args)
def IsInRing(*args): return _openbabel.OBAtom_IsInRing(*args)
def IsInRingSize(*args): return _openbabel.OBAtom_IsInRingSize(*args)
def IsHeteroatom(*args): return _openbabel.OBAtom_IsHeteroatom(*args)
def IsNotCorH(*args): return _openbabel.OBAtom_IsNotCorH(*args)
def IsConnected(*args): return _openbabel.OBAtom_IsConnected(*args)
def IsOneThree(*args): return _openbabel.OBAtom_IsOneThree(*args)
def IsOneFour(*args): return _openbabel.OBAtom_IsOneFour(*args)
def IsCarboxylOxygen(*args): return _openbabel.OBAtom_IsCarboxylOxygen(*args)
def IsPhosphateOxygen(*args): return _openbabel.OBAtom_IsPhosphateOxygen(*args)
def IsSulfateOxygen(*args): return _openbabel.OBAtom_IsSulfateOxygen(*args)
def IsNitroOxygen(*args): return _openbabel.OBAtom_IsNitroOxygen(*args)
def IsAmideNitrogen(*args): return _openbabel.OBAtom_IsAmideNitrogen(*args)
def IsPolarHydrogen(*args): return _openbabel.OBAtom_IsPolarHydrogen(*args)
def IsNonPolarHydrogen(*args): return _openbabel.OBAtom_IsNonPolarHydrogen(*args)
def IsAromaticNOxide(*args): return _openbabel.OBAtom_IsAromaticNOxide(*args)
def IsChiral(*args): return _openbabel.OBAtom_IsChiral(*args)
def IsAxial(*args): return _openbabel.OBAtom_IsAxial(*args)
def IsClockwise(*args): return _openbabel.OBAtom_IsClockwise(*args)
def IsAntiClockwise(*args): return _openbabel.OBAtom_IsAntiClockwise(*args)
def IsPositiveStereo(*args): return _openbabel.OBAtom_IsPositiveStereo(*args)
def IsNegativeStereo(*args): return _openbabel.OBAtom_IsNegativeStereo(*args)
def HasChiralitySpecified(*args): return _openbabel.OBAtom_HasChiralitySpecified(*args)
def HasChiralVolume(*args): return _openbabel.OBAtom_HasChiralVolume(*args)
def IsHbondAcceptor(*args): return _openbabel.OBAtom_IsHbondAcceptor(*args)
def IsHbondDonor(*args): return _openbabel.OBAtom_IsHbondDonor(*args)
def IsHbondDonorH(*args): return _openbabel.OBAtom_IsHbondDonorH(*args)
def HasAlphaBetaUnsat(*args): return _openbabel.OBAtom_HasAlphaBetaUnsat(*args)
def HasBondOfOrder(*args): return _openbabel.OBAtom_HasBondOfOrder(*args)
def CountBondsOfOrder(*args): return _openbabel.OBAtom_CountBondsOfOrder(*args)
def HasNonSingleBond(*args): return _openbabel.OBAtom_HasNonSingleBond(*args)
def HasSingleBond(*args): return _openbabel.OBAtom_HasSingleBond(*args)
def HasDoubleBond(*args): return _openbabel.OBAtom_HasDoubleBond(*args)
def HasAromaticBond(*args): return _openbabel.OBAtom_HasAromaticBond(*args)
def MatchesSMARTS(*args): return _openbabel.OBAtom_MatchesSMARTS(*args)
OBAtom_swigregister = _openbabel.OBAtom_swigregister
OBAtom_swigregister(OBAtom)
OB_AROMATIC_BOND = _openbabel.OB_AROMATIC_BOND
OB_WEDGE_BOND = _openbabel.OB_WEDGE_BOND
OB_HASH_BOND = _openbabel.OB_HASH_BOND
OB_RING_BOND = _openbabel.OB_RING_BOND
OB_TORUP_BOND = _openbabel.OB_TORUP_BOND
OB_TORDOWN_BOND = _openbabel.OB_TORDOWN_BOND
OB_KSINGLE_BOND = _openbabel.OB_KSINGLE_BOND
OB_KDOUBLE_BOND = _openbabel.OB_KDOUBLE_BOND
OB_KTRIPLE_BOND = _openbabel.OB_KTRIPLE_BOND
OB_CLOSURE_BOND = _openbabel.OB_CLOSURE_BOND
class OBBond(OBBase):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
Visit = _swig_property(_openbabel.OBBond_Visit_get, _openbabel.OBBond_Visit_set)
def __init__(self, *args):
_openbabel.OBBond_swiginit(self,_openbabel.new_OBBond(*args))
__swig_destroy__ = _openbabel.delete_OBBond
__del__ = lambda self : None;
def SetIdx(*args): return _openbabel.OBBond_SetIdx(*args)
def SetBO(*args): return _openbabel.OBBond_SetBO(*args)
def SetBondOrder(*args): return _openbabel.OBBond_SetBondOrder(*args)
def SetBegin(*args): return _openbabel.OBBond_SetBegin(*args)
def SetEnd(*args): return _openbabel.OBBond_SetEnd(*args)
def SetParent(*args): return _openbabel.OBBond_SetParent(*args)
def SetLength(*args): return _openbabel.OBBond_SetLength(*args)
def Set(*args): return _openbabel.OBBond_Set(*args)
def SetKSingle(*args): return _openbabel.OBBond_SetKSingle(*args)
def SetKDouble(*args): return _openbabel.OBBond_SetKDouble(*args)
def SetKTriple(*args): return _openbabel.OBBond_SetKTriple(*args)
def SetAromatic(*args): return _openbabel.OBBond_SetAromatic(*args)
def SetHash(*args): return _openbabel.OBBond_SetHash(*args)
def SetWedge(*args): return _openbabel.OBBond_SetWedge(*args)
def SetUp(*args): return _openbabel.OBBond_SetUp(*args)
def SetDown(*args): return _openbabel.OBBond_SetDown(*args)
def SetInRing(*args): return _openbabel.OBBond_SetInRing(*args)
def SetClosure(*args): return _openbabel.OBBond_SetClosure(*args)
def UnsetHash(*args): return _openbabel.OBBond_UnsetHash(*args)
def UnsetWedge(*args): return _openbabel.OBBond_UnsetWedge(*args)
def UnsetUp(*args): return _openbabel.OBBond_UnsetUp(*args)
def UnsetDown(*args): return _openbabel.OBBond_UnsetDown(*args)
def UnsetAromatic(*args): return _openbabel.OBBond_UnsetAromatic(*args)
def UnsetKekule(*args): return _openbabel.OBBond_UnsetKekule(*args)
def GetIdx(*args): return _openbabel.OBBond_GetIdx(*args)
def GetBO(*args): return _openbabel.OBBond_GetBO(*args)
def GetBondOrder(*args): return _openbabel.OBBond_GetBondOrder(*args)
def GetFlags(*args): return _openbabel.OBBond_GetFlags(*args)
def GetBeginAtomIdx(*args): return _openbabel.OBBond_GetBeginAtomIdx(*args)
def GetEndAtomIdx(*args): return _openbabel.OBBond_GetEndAtomIdx(*args)
def GetBeginAtom(*args): return _openbabel.OBBond_GetBeginAtom(*args)
def GetEndAtom(*args): return _openbabel.OBBond_GetEndAtom(*args)
def GetNbrAtom(*args): return _openbabel.OBBond_GetNbrAtom(*args)
def GetParent(*args): return _openbabel.OBBond_GetParent(*args)
def GetEquibLength(*args): return _openbabel.OBBond_GetEquibLength(*args)
def GetLength(*args): return _openbabel.OBBond_GetLength(*args)
def GetNbrAtomIdx(*args): return _openbabel.OBBond_GetNbrAtomIdx(*args)
def IsAromatic(*args): return _openbabel.OBBond_IsAromatic(*args)
def IsInRing(*args): return _openbabel.OBBond_IsInRing(*args)
def IsRotor(*args): return _openbabel.OBBond_IsRotor(*args)
def IsAmide(*args): return _openbabel.OBBond_IsAmide(*args)
def IsPrimaryAmide(*args): return _openbabel.OBBond_IsPrimaryAmide(*args)
def IsSecondaryAmide(*args): return _openbabel.OBBond_IsSecondaryAmide(*args)
def IsEster(*args): return _openbabel.OBBond_IsEster(*args)
def IsCarbonyl(*args): return _openbabel.OBBond_IsCarbonyl(*args)
def IsSingle(*args): return _openbabel.OBBond_IsSingle(*args)
def IsDouble(*args): return _openbabel.OBBond_IsDouble(*args)
def IsTriple(*args): return _openbabel.OBBond_IsTriple(*args)
def IsKSingle(*args): return _openbabel.OBBond_IsKSingle(*args)
def IsKDouble(*args): return _openbabel.OBBond_IsKDouble(*args)
def IsKTriple(*args): return _openbabel.OBBond_IsKTriple(*args)
def IsClosure(*args): return _openbabel.OBBond_IsClosure(*args)
def IsUp(*args): return _openbabel.OBBond_IsUp(*args)
def IsDown(*args): return _openbabel.OBBond_IsDown(*args)
def IsWedge(*args): return _openbabel.OBBond_IsWedge(*args)
def IsHash(*args): return _openbabel.OBBond_IsHash(*args)
def IsDoubleBondGeometry(*args): return _openbabel.OBBond_IsDoubleBondGeometry(*args)
OBBond_swigregister = _openbabel.OBBond_swigregister
OBBond_swigregister(OBBond)
OB_SSSR_MOL = _openbabel.OB_SSSR_MOL
OB_RINGFLAGS_MOL = _openbabel.OB_RINGFLAGS_MOL
OB_AROMATIC_MOL = _openbabel.OB_AROMATIC_MOL
OB_ATOMTYPES_MOL = _openbabel.OB_ATOMTYPES_MOL
OB_CHIRALITY_MOL = _openbabel.OB_CHIRALITY_MOL
OB_PCHARGE_MOL = _openbabel.OB_PCHARGE_MOL
OB_HYBRID_MOL = _openbabel.OB_HYBRID_MOL
OB_IMPVAL_MOL = _openbabel.OB_IMPVAL_MOL
OB_KEKULE_MOL = _openbabel.OB_KEKULE_MOL
OB_CLOSURE_MOL = _openbabel.OB_CLOSURE_MOL
OB_H_ADDED_MOL = _openbabel.OB_H_ADDED_MOL
OB_PH_CORRECTED_MOL = _openbabel.OB_PH_CORRECTED_MOL
OB_AROM_CORRECTED_MOL = _openbabel.OB_AROM_CORRECTED_MOL
OB_CHAINS_MOL = _openbabel.OB_CHAINS_MOL
OB_TCHARGE_MOL = _openbabel.OB_TCHARGE_MOL
OB_TSPIN_MOL = _openbabel.OB_TSPIN_MOL
OB_CURRENT_CONFORMER = _openbabel.OB_CURRENT_CONFORMER
class OBMol(OBBase):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBMol_swiginit(self,_openbabel.new_OBMol(*args))
__swig_destroy__ = _openbabel.delete_OBMol
__del__ = lambda self : None;
def __iadd__(*args): return _openbabel.OBMol___iadd__(*args)
def ReserveAtoms(*args): return _openbabel.OBMol_ReserveAtoms(*args)
def CreateAtom(*args): return _openbabel.OBMol_CreateAtom(*args)
def CreateBond(*args): return _openbabel.OBMol_CreateBond(*args)
def CreateResidue(*args): return _openbabel.OBMol_CreateResidue(*args)
def DestroyAtom(*args): return _openbabel.OBMol_DestroyAtom(*args)
def DestroyBond(*args): return _openbabel.OBMol_DestroyBond(*args)
def DestroyResidue(*args): return _openbabel.OBMol_DestroyResidue(*args)
def AddAtom(*args): return _openbabel.OBMol_AddAtom(*args)
def InsertAtom(*args): return _openbabel.OBMol_InsertAtom(*args)
def AddBond(*args): return _openbabel.OBMol_AddBond(*args)
def AddResidue(*args): return _openbabel.OBMol_AddResidue(*args)
def NewAtom(*args): return _openbabel.OBMol_NewAtom(*args)
def NewBond(*args): return _openbabel.OBMol_NewBond(*args)
def NewResidue(*args): return _openbabel.OBMol_NewResidue(*args)
def DeleteAtom(*args): return _openbabel.OBMol_DeleteAtom(*args)
def DeleteBond(*args): return _openbabel.OBMol_DeleteBond(*args)
def DeleteResidue(*args): return _openbabel.OBMol_DeleteResidue(*args)
def BeginModify(*args): return _openbabel.OBMol_BeginModify(*args)
def EndModify(*args): return _openbabel.OBMol_EndModify(*args)
def GetMod(*args): return _openbabel.OBMol_GetMod(*args)
def IncrementMod(*args): return _openbabel.OBMol_IncrementMod(*args)
def DecrementMod(*args): return _openbabel.OBMol_DecrementMod(*args)
def GetFlags(*args): return _openbabel.OBMol_GetFlags(*args)
def GetTitle(*args): return _openbabel.OBMol_GetTitle(*args)
def NumAtoms(*args): return _openbabel.OBMol_NumAtoms(*args)
def NumBonds(*args): return _openbabel.OBMol_NumBonds(*args)
def NumHvyAtoms(*args): return _openbabel.OBMol_NumHvyAtoms(*args)
def NumResidues(*args): return _openbabel.OBMol_NumResidues(*args)
def NumRotors(*args): return _openbabel.OBMol_NumRotors(*args)
def GetAtom(*args): return _openbabel.OBMol_GetAtom(*args)
def GetFirstAtom(*args): return _openbabel.OBMol_GetFirstAtom(*args)
def GetBond(*args): return _openbabel.OBMol_GetBond(*args)
def GetResidue(*args): return _openbabel.OBMol_GetResidue(*args)
def GetInternalCoord(*args): return _openbabel.OBMol_GetInternalCoord(*args)
def GetTorsion(*args): return _openbabel.OBMol_GetTorsion(*args)
def GetAngle(*args): return _openbabel.OBMol_GetAngle(*args)
def GetFormula(*args): return _openbabel.OBMol_GetFormula(*args)
def GetSpacedFormula(*args): return _openbabel.OBMol_GetSpacedFormula(*args)
def GetEnergy(*args): return _openbabel.OBMol_GetEnergy(*args)
def GetMolWt(*args): return _openbabel.OBMol_GetMolWt(*args)
def GetExactMass(*args): return _openbabel.OBMol_GetExactMass(*args)
def GetTotalCharge(*args): return _openbabel.OBMol_GetTotalCharge(*args)
def GetTotalSpinMultiplicity(*args): return _openbabel.OBMol_GetTotalSpinMultiplicity(*args)
def GetDimension(*args): return _openbabel.OBMol_GetDimension(*args)
def GetCoordinates(*args): return _openbabel.OBMol_GetCoordinates(*args)
def GetSSSR(*args): return _openbabel.OBMol_GetSSSR(*args)
def AutomaticFormalCharge(*args): return _openbabel.OBMol_AutomaticFormalCharge(*args)
def AutomaticPartialCharge(*args): return _openbabel.OBMol_AutomaticPartialCharge(*args)
def SetTitle(*args): return _openbabel.OBMol_SetTitle(*args)
def SetFormula(*args): return _openbabel.OBMol_SetFormula(*args)
def SetEnergy(*args): return _openbabel.OBMol_SetEnergy(*args)
def SetDimension(*args): return _openbabel.OBMol_SetDimension(*args)
def SetTotalCharge(*args): return _openbabel.OBMol_SetTotalCharge(*args)
def SetTotalSpinMultiplicity(*args): return _openbabel.OBMol_SetTotalSpinMultiplicity(*args)
def SetInternalCoord(*args): return _openbabel.OBMol_SetInternalCoord(*args)
def SetAutomaticFormalCharge(*args): return _openbabel.OBMol_SetAutomaticFormalCharge(*args)
def SetAutomaticPartialCharge(*args): return _openbabel.OBMol_SetAutomaticPartialCharge(*args)
def SetAromaticPerceived(*args): return _openbabel.OBMol_SetAromaticPerceived(*args)
def SetSSSRPerceived(*args): return _openbabel.OBMol_SetSSSRPerceived(*args)
def SetRingAtomsAndBondsPerceived(*args): return _openbabel.OBMol_SetRingAtomsAndBondsPerceived(*args)
def SetAtomTypesPerceived(*args): return _openbabel.OBMol_SetAtomTypesPerceived(*args)
def SetChainsPerceived(*args): return _openbabel.OBMol_SetChainsPerceived(*args)
def SetChiralityPerceived(*args): return _openbabel.OBMol_SetChiralityPerceived(*args)
def SetPartialChargesPerceived(*args): return _openbabel.OBMol_SetPartialChargesPerceived(*args)
def SetHybridizationPerceived(*args): return _openbabel.OBMol_SetHybridizationPerceived(*args)
def SetImplicitValencePerceived(*args): return _openbabel.OBMol_SetImplicitValencePerceived(*args)
def SetKekulePerceived(*args): return _openbabel.OBMol_SetKekulePerceived(*args)
def SetClosureBondsPerceived(*args): return _openbabel.OBMol_SetClosureBondsPerceived(*args)
def SetHydrogensAdded(*args): return _openbabel.OBMol_SetHydrogensAdded(*args)
def SetCorrectedForPH(*args): return _openbabel.OBMol_SetCorrectedForPH(*args)
def SetAromaticCorrected(*args): return _openbabel.OBMol_SetAromaticCorrected(*args)
def SetSpinMultiplicityAssigned(*args): return _openbabel.OBMol_SetSpinMultiplicityAssigned(*args)
def SetFlags(*args): return _openbabel.OBMol_SetFlags(*args)
def UnsetAromaticPerceived(*args): return _openbabel.OBMol_UnsetAromaticPerceived(*args)
def UnsetPartialChargesPerceived(*args): return _openbabel.OBMol_UnsetPartialChargesPerceived(*args)
def UnsetImplicitValencePerceived(*args): return _openbabel.OBMol_UnsetImplicitValencePerceived(*args)
def UnsetHydrogensAdded(*args): return _openbabel.OBMol_UnsetHydrogensAdded(*args)
def UnsetFlag(*args): return _openbabel.OBMol_UnsetFlag(*args)
def DoTransformations(*args): return _openbabel.OBMol_DoTransformations(*args)
ClassDescription = staticmethod(_openbabel.OBMol_ClassDescription)
def Clear(*args): return _openbabel.OBMol_Clear(*args)
def RenumberAtoms(*args): return _openbabel.OBMol_RenumberAtoms(*args)
def ToInertialFrame(*args): return _openbabel.OBMol_ToInertialFrame(*args)
def Translate(*args): return _openbabel.OBMol_Translate(*args)
def Rotate(*args): return _openbabel.OBMol_Rotate(*args)
def Kekulize(*args): return _openbabel.OBMol_Kekulize(*args)
def PerceiveKekuleBonds(*args): return _openbabel.OBMol_PerceiveKekuleBonds(*args)
def NewPerceiveKekuleBonds(*args): return _openbabel.OBMol_NewPerceiveKekuleBonds(*args)
def DeleteHydrogens(*args): return _openbabel.OBMol_DeleteHydrogens(*args)
def DeleteNonPolarHydrogens(*args): return _openbabel.OBMol_DeleteNonPolarHydrogens(*args)
def DeleteHydrogen(*args): return _openbabel.OBMol_DeleteHydrogen(*args)
def AddHydrogens(*args): return _openbabel.OBMol_AddHydrogens(*args)
def AddPolarHydrogens(*args): return _openbabel.OBMol_AddPolarHydrogens(*args)
def StripSalts(*args): return _openbabel.OBMol_StripSalts(*args)
def Separate(*args): return _openbabel.OBMol_Separate(*args)
def ConvertDativeBonds(*args): return _openbabel.OBMol_ConvertDativeBonds(*args)
def CorrectForPH(*args): return _openbabel.OBMol_CorrectForPH(*args)
def AssignSpinMultiplicity(*args): return _openbabel.OBMol_AssignSpinMultiplicity(*args)
def Center(*args): return _openbabel.OBMol_Center(*args)
def SetTorsion(*args): return _openbabel.OBMol_SetTorsion(*args)
def FindSSSR(*args): return _openbabel.OBMol_FindSSSR(*args)
def FindRingAtomsAndBonds(*args): return _openbabel.OBMol_FindRingAtomsAndBonds(*args)
def FindChiralCenters(*args): return _openbabel.OBMol_FindChiralCenters(*args)
def FindChildren(*args): return _openbabel.OBMol_FindChildren(*args)
def FindLargestFragment(*args): return _openbabel.OBMol_FindLargestFragment(*args)
def ContigFragList(*args): return _openbabel.OBMol_ContigFragList(*args)
def Align(*args): return _openbabel.OBMol_Align(*args)
def ConnectTheDots(*args): return _openbabel.OBMol_ConnectTheDots(*args)
def PerceiveBondOrders(*args): return _openbabel.OBMol_PerceiveBondOrders(*args)
def FindAngles(*args): return _openbabel.OBMol_FindAngles(*args)
def FindTorsions(*args): return _openbabel.OBMol_FindTorsions(*args)
def GetGTDVector(*args): return _openbabel.OBMol_GetGTDVector(*args)
def GetGIVector(*args): return _openbabel.OBMol_GetGIVector(*args)
def GetGIDVector(*args): return _openbabel.OBMol_GetGIDVector(*args)
def Has2D(*args): return _openbabel.OBMol_Has2D(*args)
def Has3D(*args): return _openbabel.OBMol_Has3D(*args)
def HasNonZeroCoords(*args): return _openbabel.OBMol_HasNonZeroCoords(*args)
def HasAromaticPerceived(*args): return _openbabel.OBMol_HasAromaticPerceived(*args)
def HasSSSRPerceived(*args): return _openbabel.OBMol_HasSSSRPerceived(*args)
def HasRingAtomsAndBondsPerceived(*args): return _openbabel.OBMol_HasRingAtomsAndBondsPerceived(*args)
def HasAtomTypesPerceived(*args): return _openbabel.OBMol_HasAtomTypesPerceived(*args)
def HasChiralityPerceived(*args): return _openbabel.OBMol_HasChiralityPerceived(*args)
def HasPartialChargesPerceived(*args): return _openbabel.OBMol_HasPartialChargesPerceived(*args)
def HasHybridizationPerceived(*args): return _openbabel.OBMol_HasHybridizationPerceived(*args)
def HasImplicitValencePerceived(*args): return _openbabel.OBMol_HasImplicitValencePerceived(*args)
def HasKekulePerceived(*args): return _openbabel.OBMol_HasKekulePerceived(*args)
def HasClosureBondsPerceived(*args): return _openbabel.OBMol_HasClosureBondsPerceived(*args)
def HasChainsPerceived(*args): return _openbabel.OBMol_HasChainsPerceived(*args)
def HasHydrogensAdded(*args): return _openbabel.OBMol_HasHydrogensAdded(*args)
def HasAromaticCorrected(*args): return _openbabel.OBMol_HasAromaticCorrected(*args)
def IsCorrectedForPH(*args): return _openbabel.OBMol_IsCorrectedForPH(*args)
def HasSpinMultiplicityAssigned(*args): return _openbabel.OBMol_HasSpinMultiplicityAssigned(*args)
def IsChiral(*args): return _openbabel.OBMol_IsChiral(*args)
def Empty(*args): return _openbabel.OBMol_Empty(*args)
def NumConformers(*args): return _openbabel.OBMol_NumConformers(*args)
def SetConformers(*args): return _openbabel.OBMol_SetConformers(*args)
def AddConformer(*args): return _openbabel.OBMol_AddConformer(*args)
def SetConformer(*args): return _openbabel.OBMol_SetConformer(*args)
def CopyConformer(*args): return _openbabel.OBMol_CopyConformer(*args)
def DeleteConformer(*args): return _openbabel.OBMol_DeleteConformer(*args)
def GetConformer(*args): return _openbabel.OBMol_GetConformer(*args)
def BeginConformer(*args): return _openbabel.OBMol_BeginConformer(*args)
def NextConformer(*args): return _openbabel.OBMol_NextConformer(*args)
def GetConformers(*args): return _openbabel.OBMol_GetConformers(*args)
def BeginAtoms(*args): return _openbabel.OBMol_BeginAtoms(*args)
def EndAtoms(*args): return _openbabel.OBMol_EndAtoms(*args)
def BeginBonds(*args): return _openbabel.OBMol_BeginBonds(*args)
def EndBonds(*args): return _openbabel.OBMol_EndBonds(*args)
def BeginResidues(*args): return _openbabel.OBMol_BeginResidues(*args)
def EndResidues(*args): return _openbabel.OBMol_EndResidues(*args)
def BeginAtom(*args): return _openbabel.OBMol_BeginAtom(*args)
def NextAtom(*args): return _openbabel.OBMol_NextAtom(*args)
def BeginBond(*args): return _openbabel.OBMol_BeginBond(*args)
def NextBond(*args): return _openbabel.OBMol_NextBond(*args)
def BeginResidue(*args): return _openbabel.OBMol_BeginResidue(*args)
def NextResidue(*args): return _openbabel.OBMol_NextResidue(*args)
def BeginInternalCoord(*args): return _openbabel.OBMol_BeginInternalCoord(*args)
def NextInternalCoord(*args): return _openbabel.OBMol_NextInternalCoord(*args)
OBMol_swigregister = _openbabel.OBMol_swigregister
OBMol_swigregister(OBMol)
OBMol_ClassDescription = _openbabel.OBMol_ClassDescription
CartesianToInternal = _openbabel.CartesianToInternal
InternalToCartesian = _openbabel.InternalToCartesian
NewExtension = _openbabel.NewExtension
BUFF_SIZE = _openbabel.BUFF_SIZE
get_rmat = _openbabel.get_rmat
ob_make_rmat = _openbabel.ob_make_rmat
qtrfit = _openbabel.qtrfit
superimpose = _openbabel.superimpose
class OBRing(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
_path = _swig_property(_openbabel.OBRing__path_get, _openbabel.OBRing__path_set)
_pathset = _swig_property(_openbabel.OBRing__pathset_get, _openbabel.OBRing__pathset_set)
def __init__(self, *args):
_openbabel.OBRing_swiginit(self,_openbabel.new_OBRing(*args))
def Size(*args): return _openbabel.OBRing_Size(*args)
def PathSize(*args): return _openbabel.OBRing_PathSize(*args)
def IsAromatic(*args): return _openbabel.OBRing_IsAromatic(*args)
def IsMember(*args): return _openbabel.OBRing_IsMember(*args)
def IsInRing(*args): return _openbabel.OBRing_IsInRing(*args)
def SetParent(*args): return _openbabel.OBRing_SetParent(*args)
def GetParent(*args): return _openbabel.OBRing_GetParent(*args)
def findCenterAndNormal(*args): return _openbabel.OBRing_findCenterAndNormal(*args)
__swig_destroy__ = _openbabel.delete_OBRing
__del__ = lambda self : None;
OBRing_swigregister = _openbabel.OBRing_swigregister
OBRing_swigregister(OBRing)
ThrowError = _openbabel.ThrowError
CompareRingSize = _openbabel.CompareRingSize
class OBRingSearch(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBRingSearch_swiginit(self,_openbabel.new_OBRingSearch(*args))
__swig_destroy__ = _openbabel.delete_OBRingSearch
__del__ = lambda self : None;
def SortRings(*args): return _openbabel.OBRingSearch_SortRings(*args)
def RemoveRedundant(*args): return _openbabel.OBRingSearch_RemoveRedundant(*args)
def AddRingFromClosure(*args): return _openbabel.OBRingSearch_AddRingFromClosure(*args)
def SaveUniqueRing(*args): return _openbabel.OBRingSearch_SaveUniqueRing(*args)
def WriteRings(*args): return _openbabel.OBRingSearch_WriteRings(*args)
def BeginRings(*args): return _openbabel.OBRingSearch_BeginRings(*args)
def EndRings(*args): return _openbabel.OBRingSearch_EndRings(*args)
OBRingSearch_swigregister = _openbabel.OBRingSearch_swigregister
OBRingSearch_swigregister(OBRingSearch)
class OBRTree(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBRTree_swiginit(self,_openbabel.new_OBRTree(*args))
__swig_destroy__ = _openbabel.delete_OBRTree
__del__ = lambda self : None;
def GetAtomIdx(*args): return _openbabel.OBRTree_GetAtomIdx(*args)
def PathToRoot(*args): return _openbabel.OBRTree_PathToRoot(*args)
OBRTree_swigregister = _openbabel.OBRTree_swigregister
OBRTree_swigregister(OBRTree)
class OBSmartsPattern(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
__swig_destroy__ = _openbabel.delete_OBSmartsPattern
__del__ = lambda self : None;
def __init__(self, *args):
_openbabel.OBSmartsPattern_swiginit(self,_openbabel.new_OBSmartsPattern(*args))
def Init(*args): return _openbabel.OBSmartsPattern_Init(*args)
def GetSMARTS(*args): return _openbabel.OBSmartsPattern_GetSMARTS(*args)
def Empty(*args): return _openbabel.OBSmartsPattern_Empty(*args)
def IsValid(*args): return _openbabel.OBSmartsPattern_IsValid(*args)
def NumAtoms(*args): return _openbabel.OBSmartsPattern_NumAtoms(*args)
def NumBonds(*args): return _openbabel.OBSmartsPattern_NumBonds(*args)
def GetBond(*args): return _openbabel.OBSmartsPattern_GetBond(*args)
def GetAtomicNum(*args): return _openbabel.OBSmartsPattern_GetAtomicNum(*args)
def GetCharge(*args): return _openbabel.OBSmartsPattern_GetCharge(*args)
def GetVectorBinding(*args): return _openbabel.OBSmartsPattern_GetVectorBinding(*args)
def Match(*args): return _openbabel.OBSmartsPattern_Match(*args)
def RestrictedMatch(*args): return _openbabel.OBSmartsPattern_RestrictedMatch(*args)
def NumMatches(*args): return _openbabel.OBSmartsPattern_NumMatches(*args)
def GetMapList(*args): return _openbabel.OBSmartsPattern_GetMapList(*args)
def BeginMList(*args): return _openbabel.OBSmartsPattern_BeginMList(*args)
def EndMList(*args): return _openbabel.OBSmartsPattern_EndMList(*args)
def GetUMapList(*args): return _openbabel.OBSmartsPattern_GetUMapList(*args)
def WriteMapList(*args): return _openbabel.OBSmartsPattern_WriteMapList(*args)
OBSmartsPattern_swigregister = _openbabel.OBSmartsPattern_swigregister
OBSmartsPattern_swigregister(OBSmartsPattern)
class OBSSMatch(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBSSMatch_swiginit(self,_openbabel.new_OBSSMatch(*args))
__swig_destroy__ = _openbabel.delete_OBSSMatch
__del__ = lambda self : None;
def Match(*args): return _openbabel.OBSSMatch_Match(*args)
OBSSMatch_swigregister = _openbabel.OBSSMatch_swigregister
OBSSMatch_swigregister(OBSSMatch)
SmartsLexReplace = _openbabel.SmartsLexReplace
class OBFingerprint(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
def __init__(self): raise AttributeError, "No constructor defined"
__repr__ = _swig_repr
Iter = staticmethod(_openbabel.OBFingerprint_Iter)
FindDefaultType = staticmethod(_openbabel.OBFingerprint_FindDefaultType)
FindType = staticmethod(_openbabel.OBFingerprint_FindType)
__swig_destroy__ = _openbabel.delete_OBFingerprint
__del__ = lambda self : None;
def SetBit(*args): return _openbabel.OBFingerprint_SetBit(*args)
def Fold(*args): return _openbabel.OBFingerprint_Fold(*args)
def GetFingerprint(*args): return _openbabel.OBFingerprint_GetFingerprint(*args)
def Description(*args): return _openbabel.OBFingerprint_Description(*args)
FPT_UNIQUEBITS = _openbabel.OBFingerprint_FPT_UNIQUEBITS
def Flags(*args): return _openbabel.OBFingerprint_Flags(*args)
Tanimoto = staticmethod(_openbabel.OBFingerprint_Tanimoto)
Getbitsperint = staticmethod(_openbabel.OBFingerprint_Getbitsperint)
FindFingerprint = staticmethod(_openbabel.OBFingerprint_FindFingerprint)
OBFingerprint_swigregister = _openbabel.OBFingerprint_swigregister
OBFingerprint_swigregister(OBFingerprint)
OBFingerprint_Iter = _openbabel.OBFingerprint_Iter
OBFingerprint_FindDefaultType = _openbabel.OBFingerprint_FindDefaultType
OBFingerprint_FindType = _openbabel.OBFingerprint_FindType
OBFingerprint_Tanimoto = _openbabel.OBFingerprint_Tanimoto
OBFingerprint_Getbitsperint = _openbabel.OBFingerprint_Getbitsperint
OBFingerprint_FindFingerprint = _openbabel.OBFingerprint_FindFingerprint
class FptIndexHeader(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
headerlength = _swig_property(_openbabel.FptIndexHeader_headerlength_get, _openbabel.FptIndexHeader_headerlength_set)
nEntries = _swig_property(_openbabel.FptIndexHeader_nEntries_get, _openbabel.FptIndexHeader_nEntries_set)
words = _swig_property(_openbabel.FptIndexHeader_words_get, _openbabel.FptIndexHeader_words_set)
fpid = _swig_property(_openbabel.FptIndexHeader_fpid_get, _openbabel.FptIndexHeader_fpid_set)
datafilename = _swig_property(_openbabel.FptIndexHeader_datafilename_get, _openbabel.FptIndexHeader_datafilename_set)
def __init__(self, *args):
_openbabel.FptIndexHeader_swiginit(self,_openbabel.new_FptIndexHeader(*args))
__swig_destroy__ = _openbabel.delete_FptIndexHeader
__del__ = lambda self : None;
FptIndexHeader_swigregister = _openbabel.FptIndexHeader_swigregister
FptIndexHeader_swigregister(FptIndexHeader)
class FptIndex(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
header = _swig_property(_openbabel.FptIndex_header_get, _openbabel.FptIndex_header_set)
fptdata = _swig_property(_openbabel.FptIndex_fptdata_get, _openbabel.FptIndex_fptdata_set)
seekdata = _swig_property(_openbabel.FptIndex_seekdata_get, _openbabel.FptIndex_seekdata_set)
def Read(*args): return _openbabel.FptIndex_Read(*args)
def CheckFP(*args): return _openbabel.FptIndex_CheckFP(*args)
def __init__(self, *args):
_openbabel.FptIndex_swiginit(self,_openbabel.new_FptIndex(*args))
__swig_destroy__ = _openbabel.delete_FptIndex
__del__ = lambda self : None;
FptIndex_swigregister = _openbabel.FptIndex_swigregister
FptIndex_swigregister(FptIndex)
class FastSearch(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def ReadIndexFile(*args): return _openbabel.FastSearch_ReadIndexFile(*args)
def ReadIndex(*args): return _openbabel.FastSearch_ReadIndex(*args)
__swig_destroy__ = _openbabel.delete_FastSearch
__del__ = lambda self : None;
def Find(*args): return _openbabel.FastSearch_Find(*args)
def FindMatch(*args): return _openbabel.FastSearch_FindMatch(*args)
def FindSimilar(*args): return _openbabel.FastSearch_FindSimilar(*args)
def GetFingerprint(*args): return _openbabel.FastSearch_GetFingerprint(*args)
def GetIndexHeader(*args): return _openbabel.FastSearch_GetIndexHeader(*args)
def __init__(self, *args):
_openbabel.FastSearch_swiginit(self,_openbabel.new_FastSearch(*args))
FastSearch_swigregister = _openbabel.FastSearch_swigregister
FastSearch_swigregister(FastSearch)
class FastSearchIndexer(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.FastSearchIndexer_swiginit(self,_openbabel.new_FastSearchIndexer(*args))
__swig_destroy__ = _openbabel.delete_FastSearchIndexer
__del__ = lambda self : None;
def Add(*args): return _openbabel.FastSearchIndexer_Add(*args)
FastSearchIndexer_swigregister = _openbabel.FastSearchIndexer_swigregister
FastSearchIndexer_swigregister(FastSearchIndexer)
OBFF_LOGLVL_NONE = _openbabel.OBFF_LOGLVL_NONE
OBFF_LOGLVL_LOW = _openbabel.OBFF_LOGLVL_LOW
OBFF_LOGLVL_MEDIUM = _openbabel.OBFF_LOGLVL_MEDIUM
OBFF_LOGLVL_HIGH = _openbabel.OBFF_LOGLVL_HIGH
OBFF_ENERGY = _openbabel.OBFF_ENERGY
OBFF_EBOND = _openbabel.OBFF_EBOND
OBFF_EANGLE = _openbabel.OBFF_EANGLE
OBFF_ESTRBND = _openbabel.OBFF_ESTRBND
OBFF_ETORSION = _openbabel.OBFF_ETORSION
OBFF_EOOP = _openbabel.OBFF_EOOP
OBFF_EVDW = _openbabel.OBFF_EVDW
OBFF_EELECTROSTATIC = _openbabel.OBFF_EELECTROSTATIC
OBFF_NUMERICAL_GRADIENT = _openbabel.OBFF_NUMERICAL_GRADIENT
OBFF_ANALYTICAL_GRADIENT = _openbabel.OBFF_ANALYTICAL_GRADIENT
KCAL_TO_KJ = _openbabel.KCAL_TO_KJ
class OBFFParameter(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
a = _swig_property(_openbabel.OBFFParameter_a_get, _openbabel.OBFFParameter_a_set)
b = _swig_property(_openbabel.OBFFParameter_b_get, _openbabel.OBFFParameter_b_set)
c = _swig_property(_openbabel.OBFFParameter_c_get, _openbabel.OBFFParameter_c_set)
d = _swig_property(_openbabel.OBFFParameter_d_get, _openbabel.OBFFParameter_d_set)
_a = _swig_property(_openbabel.OBFFParameter__a_get, _openbabel.OBFFParameter__a_set)
_b = _swig_property(_openbabel.OBFFParameter__b_get, _openbabel.OBFFParameter__b_set)
_c = _swig_property(_openbabel.OBFFParameter__c_get, _openbabel.OBFFParameter__c_set)
_d = _swig_property(_openbabel.OBFFParameter__d_get, _openbabel.OBFFParameter__d_set)
ipar1 = _swig_property(_openbabel.OBFFParameter_ipar1_get, _openbabel.OBFFParameter_ipar1_set)
ipar2 = _swig_property(_openbabel.OBFFParameter_ipar2_get, _openbabel.OBFFParameter_ipar2_set)
ipar3 = _swig_property(_openbabel.OBFFParameter_ipar3_get, _openbabel.OBFFParameter_ipar3_set)
ipar4 = _swig_property(_openbabel.OBFFParameter_ipar4_get, _openbabel.OBFFParameter_ipar4_set)
ipar5 = _swig_property(_openbabel.OBFFParameter_ipar5_get, _openbabel.OBFFParameter_ipar5_set)
dpar1 = _swig_property(_openbabel.OBFFParameter_dpar1_get, _openbabel.OBFFParameter_dpar1_set)
dpar2 = _swig_property(_openbabel.OBFFParameter_dpar2_get, _openbabel.OBFFParameter_dpar2_set)
dpar3 = _swig_property(_openbabel.OBFFParameter_dpar3_get, _openbabel.OBFFParameter_dpar3_set)
dpar4 = _swig_property(_openbabel.OBFFParameter_dpar4_get, _openbabel.OBFFParameter_dpar4_set)
dpar5 = _swig_property(_openbabel.OBFFParameter_dpar5_get, _openbabel.OBFFParameter_dpar5_set)
def clear(*args): return _openbabel.OBFFParameter_clear(*args)
def __init__(self, *args):
_openbabel.OBFFParameter_swiginit(self,_openbabel.new_OBFFParameter(*args))
__swig_destroy__ = _openbabel.delete_OBFFParameter
__del__ = lambda self : None;
OBFFParameter_swigregister = _openbabel.OBFFParameter_swigregister
OBFFParameter_swigregister(OBFFParameter)
class OBFFCalculation(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
energy = _swig_property(_openbabel.OBFFCalculation_energy_get, _openbabel.OBFFCalculation_energy_set)
grada = _swig_property(_openbabel.OBFFCalculation_grada_get, _openbabel.OBFFCalculation_grada_set)
gradb = _swig_property(_openbabel.OBFFCalculation_gradb_get, _openbabel.OBFFCalculation_gradb_set)
gradc = _swig_property(_openbabel.OBFFCalculation_gradc_get, _openbabel.OBFFCalculation_gradc_set)
gradd = _swig_property(_openbabel.OBFFCalculation_gradd_get, _openbabel.OBFFCalculation_gradd_set)
a = _swig_property(_openbabel.OBFFCalculation_a_get, _openbabel.OBFFCalculation_a_set)
b = _swig_property(_openbabel.OBFFCalculation_b_get, _openbabel.OBFFCalculation_b_set)
c = _swig_property(_openbabel.OBFFCalculation_c_get, _openbabel.OBFFCalculation_c_set)
d = _swig_property(_openbabel.OBFFCalculation_d_get, _openbabel.OBFFCalculation_d_set)
def __init__(self, *args):
_openbabel.OBFFCalculation_swiginit(self,_openbabel.new_OBFFCalculation(*args))
__swig_destroy__ = _openbabel.delete_OBFFCalculation
__del__ = lambda self : None;
def Compute(*args): return _openbabel.OBFFCalculation_Compute(*args)
def GetEnergy(*args): return _openbabel.OBFFCalculation_GetEnergy(*args)
def GetGradient(*args): return _openbabel.OBFFCalculation_GetGradient(*args)
OBFFCalculation_swigregister = _openbabel.OBFFCalculation_swigregister
OBFFCalculation_swigregister(OBFFCalculation)
class OBForceField(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBForceField_swiginit(self,_openbabel.new_OBForceField(*args))
Iter = staticmethod(_openbabel.OBForceField_Iter)
FindDefaultType = staticmethod(_openbabel.OBForceField_FindDefaultType)
FindType = staticmethod(_openbabel.OBForceField_FindType)
__swig_destroy__ = _openbabel.delete_OBForceField
__del__ = lambda self : None;
FindForceField = staticmethod(_openbabel.OBForceField_FindForceField)
def GetUnit(*args): return _openbabel.OBForceField_GetUnit(*args)
def Setup(*args): return _openbabel.OBForceField_Setup(*args)
def UpdateCoordinates(*args): return _openbabel.OBForceField_UpdateCoordinates(*args)
def UpdateConformers(*args): return _openbabel.OBForceField_UpdateConformers(*args)
def OBFFLog(*args): return _openbabel.OBForceField_OBFFLog(*args)
def Energy(*args): return _openbabel.OBForceField_Energy(*args)
def E_Bond(*args): return _openbabel.OBForceField_E_Bond(*args)
def E_Angle(*args): return _openbabel.OBForceField_E_Angle(*args)
def E_StrBnd(*args): return _openbabel.OBForceField_E_StrBnd(*args)
def E_Torsion(*args): return _openbabel.OBForceField_E_Torsion(*args)
def E_OOP(*args): return _openbabel.OBForceField_E_OOP(*args)
def E_VDW(*args): return _openbabel.OBForceField_E_VDW(*args)
def E_Electrostatic(*args): return _openbabel.OBForceField_E_Electrostatic(*args)
def SetLogFile(*args): return _openbabel.OBForceField_SetLogFile(*args)
def SetLogLevel(*args): return _openbabel.OBForceField_SetLogLevel(*args)
def GetLogLevel(*args): return _openbabel.OBForceField_GetLogLevel(*args)
def SystematicRotorSearch(*args): return _openbabel.OBForceField_SystematicRotorSearch(*args)
def LineSearch(*args): return _openbabel.OBForceField_LineSearch(*args)
def SteepestDescent(*args): return _openbabel.OBForceField_SteepestDescent(*args)
def SteepestDescentInitialize(*args): return _openbabel.OBForceField_SteepestDescentInitialize(*args)
def SteepestDescentTakeNSteps(*args): return _openbabel.OBForceField_SteepestDescentTakeNSteps(*args)
def ConjugateGradients(*args): return _openbabel.OBForceField_ConjugateGradients(*args)
def ConjugateGradientsInitialize(*args): return _openbabel.OBForceField_ConjugateGradientsInitialize(*args)
def ConjugateGradientsTakeNSteps(*args): return _openbabel.OBForceField_ConjugateGradientsTakeNSteps(*args)
def Validate(*args): return _openbabel.OBForceField_Validate(*args)
def ValidateGradients(*args): return _openbabel.OBForceField_ValidateGradients(*args)
def ValidateGradientError(*args): return _openbabel.OBForceField_ValidateGradientError(*args)
VectorLengthDerivative = staticmethod(_openbabel.OBForceField_VectorLengthDerivative)
VectorAngleDerivative = staticmethod(_openbabel.OBForceField_VectorAngleDerivative)
VectorTorsionDerivative = staticmethod(_openbabel.OBForceField_VectorTorsionDerivative)
def kludge(*args): return _openbabel.OBForceField_kludge(*args)
OBForceField_swigregister = _openbabel.OBForceField_swigregister
OBForceField_swigregister(OBForceField)
OBForceField_Iter = _openbabel.OBForceField_Iter
OBForceField_FindDefaultType = _openbabel.OBForceField_FindDefaultType
OBForceField_FindType = _openbabel.OBForceField_FindType
OBForceField_FindForceField = _openbabel.OBForceField_FindForceField
OBForceField_VectorLengthDerivative = _openbabel.OBForceField_VectorLengthDerivative
OBForceField_VectorAngleDerivative = _openbabel.OBForceField_VectorAngleDerivative
OBForceField_VectorTorsionDerivative = _openbabel.OBForceField_VectorTorsionDerivative
class OBGroupContrib(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBGroupContrib_swiginit(self,_openbabel.new_OBGroupContrib(*args))
__swig_destroy__ = _openbabel.delete_OBGroupContrib
__del__ = lambda self : None;
OBGroupContrib_swigregister = _openbabel.OBGroupContrib_swigregister
OBGroupContrib_swigregister(OBGroupContrib)
class OBLogP(OBGroupContrib):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBLogP_swiginit(self,_openbabel.new_OBLogP(*args))
__swig_destroy__ = _openbabel.delete_OBLogP
__del__ = lambda self : None;
def Predict(*args): return _openbabel.OBLogP_Predict(*args)
OBLogP_swigregister = _openbabel.OBLogP_swigregister
OBLogP_swigregister(OBLogP)
class OBPSA(OBGroupContrib):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBPSA_swiginit(self,_openbabel.new_OBPSA(*args))
__swig_destroy__ = _openbabel.delete_OBPSA
__del__ = lambda self : None;
def Predict(*args): return _openbabel.OBPSA_Predict(*args)
OBPSA_swigregister = _openbabel.OBPSA_swigregister
OBPSA_swigregister(OBPSA)
class OBMR(OBGroupContrib):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.OBMR_swiginit(self,_openbabel.new_OBMR(*args))
__swig_destroy__ = _openbabel.delete_OBMR
__del__ = lambda self : None;
def Predict(*args): return _openbabel.OBMR_Predict(*args)
OBMR_swigregister = _openbabel.OBMR_swigregister
OBMR_swigregister(OBMR)
class _OBMolAtomIter(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel._OBMolAtomIter_swiginit(self,_openbabel.new__OBMolAtomIter(*args))
__swig_destroy__ = _openbabel.delete__OBMolAtomIter
__del__ = lambda self : None;
def good(*args): return _openbabel._OBMolAtomIter_good(*args)
def inc(*args): return _openbabel._OBMolAtomIter_inc(*args)
def deref(*args): return _openbabel._OBMolAtomIter_deref(*args)
def __ref__(*args): return _openbabel._OBMolAtomIter___ref__(*args)
Visit = _swig_property(_openbabel._OBMolAtomIter_Visit_get, _openbabel._OBMolAtomIter_Visit_set)
def Clear(*args): return _openbabel._OBMolAtomIter_Clear(*args)
def SetIdx(*args): return _openbabel._OBMolAtomIter_SetIdx(*args)
def SetHyb(*args): return _openbabel._OBMolAtomIter_SetHyb(*args)
def SetAtomicNum(*args): return _openbabel._OBMolAtomIter_SetAtomicNum(*args)
def SetIsotope(*args): return _openbabel._OBMolAtomIter_SetIsotope(*args)
def SetImplicitValence(*args): return _openbabel._OBMolAtomIter_SetImplicitValence(*args)
def IncrementImplicitValence(*args): return _openbabel._OBMolAtomIter_IncrementImplicitValence(*args)
def DecrementImplicitValence(*args): return _openbabel._OBMolAtomIter_DecrementImplicitValence(*args)
def SetFormalCharge(*args): return _openbabel._OBMolAtomIter_SetFormalCharge(*args)
def SetSpinMultiplicity(*args): return _openbabel._OBMolAtomIter_SetSpinMultiplicity(*args)
def SetType(*args): return _openbabel._OBMolAtomIter_SetType(*args)
def SetPartialCharge(*args): return _openbabel._OBMolAtomIter_SetPartialCharge(*args)
def SetVector(*args): return _openbabel._OBMolAtomIter_SetVector(*args)
def SetCoordPtr(*args): return _openbabel._OBMolAtomIter_SetCoordPtr(*args)
def SetResidue(*args): return _openbabel._OBMolAtomIter_SetResidue(*args)
def SetParent(*args): return _openbabel._OBMolAtomIter_SetParent(*args)
def SetAromatic(*args): return _openbabel._OBMolAtomIter_SetAromatic(*args)
def UnsetAromatic(*args): return _openbabel._OBMolAtomIter_UnsetAromatic(*args)
def SetClockwiseStereo(*args): return _openbabel._OBMolAtomIter_SetClockwiseStereo(*args)
def SetAntiClockwiseStereo(*args): return _openbabel._OBMolAtomIter_SetAntiClockwiseStereo(*args)
def SetPositiveStereo(*args): return _openbabel._OBMolAtomIter_SetPositiveStereo(*args)
def SetNegativeStereo(*args): return _openbabel._OBMolAtomIter_SetNegativeStereo(*args)
def UnsetStereo(*args): return _openbabel._OBMolAtomIter_UnsetStereo(*args)
def SetInRing(*args): return _openbabel._OBMolAtomIter_SetInRing(*args)
def SetChiral(*args): return _openbabel._OBMolAtomIter_SetChiral(*args)
def ClearCoordPtr(*args): return _openbabel._OBMolAtomIter_ClearCoordPtr(*args)
def GetFormalCharge(*args): return _openbabel._OBMolAtomIter_GetFormalCharge(*args)
def GetAtomicNum(*args): return _openbabel._OBMolAtomIter_GetAtomicNum(*args)
def GetIsotope(*args): return _openbabel._OBMolAtomIter_GetIsotope(*args)
def GetSpinMultiplicity(*args): return _openbabel._OBMolAtomIter_GetSpinMultiplicity(*args)
def GetAtomicMass(*args): return _openbabel._OBMolAtomIter_GetAtomicMass(*args)
def GetExactMass(*args): return _openbabel._OBMolAtomIter_GetExactMass(*args)
def GetIdx(*args): return _openbabel._OBMolAtomIter_GetIdx(*args)
def GetCoordinateIdx(*args): return _openbabel._OBMolAtomIter_GetCoordinateIdx(*args)
def GetCIdx(*args): return _openbabel._OBMolAtomIter_GetCIdx(*args)
def GetValence(*args): return _openbabel._OBMolAtomIter_GetValence(*args)
def GetHyb(*args): return _openbabel._OBMolAtomIter_GetHyb(*args)
def GetImplicitValence(*args): return _openbabel._OBMolAtomIter_GetImplicitValence(*args)
def GetHvyValence(*args): return _openbabel._OBMolAtomIter_GetHvyValence(*args)
def GetHeteroValence(*args): return _openbabel._OBMolAtomIter_GetHeteroValence(*args)
def GetType(*args): return _openbabel._OBMolAtomIter_GetType(*args)
def GetX(*args): return _openbabel._OBMolAtomIter_GetX(*args)
def GetY(*args): return _openbabel._OBMolAtomIter_GetY(*args)
def GetZ(*args): return _openbabel._OBMolAtomIter_GetZ(*args)
def x(*args): return _openbabel._OBMolAtomIter_x(*args)
def y(*args): return _openbabel._OBMolAtomIter_y(*args)
def z(*args): return _openbabel._OBMolAtomIter_z(*args)
def GetCoordinate(*args): return _openbabel._OBMolAtomIter_GetCoordinate(*args)
def GetVector(*args): return _openbabel._OBMolAtomIter_GetVector(*args)
def GetPartialCharge(*args): return _openbabel._OBMolAtomIter_GetPartialCharge(*args)
def GetResidue(*args): return _openbabel._OBMolAtomIter_GetResidue(*args)
def GetParent(*args): return _openbabel._OBMolAtomIter_GetParent(*args)
def GetNewBondVector(*args): return _openbabel._OBMolAtomIter_GetNewBondVector(*args)
def GetBond(*args): return _openbabel._OBMolAtomIter_GetBond(*args)
def GetNextAtom(*args): return _openbabel._OBMolAtomIter_GetNextAtom(*args)
def BeginBonds(*args): return _openbabel._OBMolAtomIter_BeginBonds(*args)
def EndBonds(*args): return _openbabel._OBMolAtomIter_EndBonds(*args)
def BeginBond(*args): return _openbabel._OBMolAtomIter_BeginBond(*args)
def NextBond(*args): return _openbabel._OBMolAtomIter_NextBond(*args)
def BeginNbrAtom(*args): return _openbabel._OBMolAtomIter_BeginNbrAtom(*args)
def NextNbrAtom(*args): return _openbabel._OBMolAtomIter_NextNbrAtom(*args)
def GetDistance(*args): return _openbabel._OBMolAtomIter_GetDistance(*args)
def GetAngle(*args): return _openbabel._OBMolAtomIter_GetAngle(*args)
def NewResidue(*args): return _openbabel._OBMolAtomIter_NewResidue(*args)
def AddResidue(*args): return _openbabel._OBMolAtomIter_AddResidue(*args)
def DeleteResidue(*args): return _openbabel._OBMolAtomIter_DeleteResidue(*args)
def AddBond(*args): return _openbabel._OBMolAtomIter_AddBond(*args)
def InsertBond(*args): return _openbabel._OBMolAtomIter_InsertBond(*args)
def DeleteBond(*args): return _openbabel._OBMolAtomIter_DeleteBond(*args)
def ClearBond(*args): return _openbabel._OBMolAtomIter_ClearBond(*args)
def HtoMethyl(*args): return _openbabel._OBMolAtomIter_HtoMethyl(*args)
def SetHybAndGeom(*args): return _openbabel._OBMolAtomIter_SetHybAndGeom(*args)
def ForceNoH(*args): return _openbabel._OBMolAtomIter_ForceNoH(*args)
def HasNoHForced(*args): return _openbabel._OBMolAtomIter_HasNoHForced(*args)
def CountFreeOxygens(*args): return _openbabel._OBMolAtomIter_CountFreeOxygens(*args)
def ImplicitHydrogenCount(*args): return _openbabel._OBMolAtomIter_ImplicitHydrogenCount(*args)
def ExplicitHydrogenCount(*args): return _openbabel._OBMolAtomIter_ExplicitHydrogenCount(*args)
def MemberOfRingCount(*args): return _openbabel._OBMolAtomIter_MemberOfRingCount(*args)
def MemberOfRingSize(*args): return _openbabel._OBMolAtomIter_MemberOfRingSize(*args)
def CountRingBonds(*args): return _openbabel._OBMolAtomIter_CountRingBonds(*args)
def SmallestBondAngle(*args): return _openbabel._OBMolAtomIter_SmallestBondAngle(*args)
def AverageBondAngle(*args): return _openbabel._OBMolAtomIter_AverageBondAngle(*args)
def BOSum(*args): return _openbabel._OBMolAtomIter_BOSum(*args)
def KBOSum(*args): return _openbabel._OBMolAtomIter_KBOSum(*args)
def HasResidue(*args): return _openbabel._OBMolAtomIter_HasResidue(*args)
def IsHydrogen(*args): return _openbabel._OBMolAtomIter_IsHydrogen(*args)
def IsCarbon(*args): return _openbabel._OBMolAtomIter_IsCarbon(*args)
def IsNitrogen(*args): return _openbabel._OBMolAtomIter_IsNitrogen(*args)
def IsOxygen(*args): return _openbabel._OBMolAtomIter_IsOxygen(*args)
def IsSulfur(*args): return _openbabel._OBMolAtomIter_IsSulfur(*args)
def IsPhosphorus(*args): return _openbabel._OBMolAtomIter_IsPhosphorus(*args)
def IsAromatic(*args): return _openbabel._OBMolAtomIter_IsAromatic(*args)
def IsInRing(*args): return _openbabel._OBMolAtomIter_IsInRing(*args)
def IsInRingSize(*args): return _openbabel._OBMolAtomIter_IsInRingSize(*args)
def IsHeteroatom(*args): return _openbabel._OBMolAtomIter_IsHeteroatom(*args)
def IsNotCorH(*args): return _openbabel._OBMolAtomIter_IsNotCorH(*args)
def IsConnected(*args): return _openbabel._OBMolAtomIter_IsConnected(*args)
def IsOneThree(*args): return _openbabel._OBMolAtomIter_IsOneThree(*args)
def IsOneFour(*args): return _openbabel._OBMolAtomIter_IsOneFour(*args)
def IsCarboxylOxygen(*args): return _openbabel._OBMolAtomIter_IsCarboxylOxygen(*args)
def IsPhosphateOxygen(*args): return _openbabel._OBMolAtomIter_IsPhosphateOxygen(*args)
def IsSulfateOxygen(*args): return _openbabel._OBMolAtomIter_IsSulfateOxygen(*args)
def IsNitroOxygen(*args): return _openbabel._OBMolAtomIter_IsNitroOxygen(*args)
def IsAmideNitrogen(*args): return _openbabel._OBMolAtomIter_IsAmideNitrogen(*args)
def IsPolarHydrogen(*args): return _openbabel._OBMolAtomIter_IsPolarHydrogen(*args)
def IsNonPolarHydrogen(*args): return _openbabel._OBMolAtomIter_IsNonPolarHydrogen(*args)
def IsAromaticNOxide(*args): return _openbabel._OBMolAtomIter_IsAromaticNOxide(*args)
def IsChiral(*args): return _openbabel._OBMolAtomIter_IsChiral(*args)
def IsAxial(*args): return _openbabel._OBMolAtomIter_IsAxial(*args)
def IsClockwise(*args): return _openbabel._OBMolAtomIter_IsClockwise(*args)
def IsAntiClockwise(*args): return _openbabel._OBMolAtomIter_IsAntiClockwise(*args)
def IsPositiveStereo(*args): return _openbabel._OBMolAtomIter_IsPositiveStereo(*args)
def IsNegativeStereo(*args): return _openbabel._OBMolAtomIter_IsNegativeStereo(*args)
def HasChiralitySpecified(*args): return _openbabel._OBMolAtomIter_HasChiralitySpecified(*args)
def HasChiralVolume(*args): return _openbabel._OBMolAtomIter_HasChiralVolume(*args)
def IsHbondAcceptor(*args): return _openbabel._OBMolAtomIter_IsHbondAcceptor(*args)
def IsHbondDonor(*args): return _openbabel._OBMolAtomIter_IsHbondDonor(*args)
def IsHbondDonorH(*args): return _openbabel._OBMolAtomIter_IsHbondDonorH(*args)
def HasAlphaBetaUnsat(*args): return _openbabel._OBMolAtomIter_HasAlphaBetaUnsat(*args)
def HasBondOfOrder(*args): return _openbabel._OBMolAtomIter_HasBondOfOrder(*args)
def CountBondsOfOrder(*args): return _openbabel._OBMolAtomIter_CountBondsOfOrder(*args)
def HasNonSingleBond(*args): return _openbabel._OBMolAtomIter_HasNonSingleBond(*args)
def HasSingleBond(*args): return _openbabel._OBMolAtomIter_HasSingleBond(*args)
def HasDoubleBond(*args): return _openbabel._OBMolAtomIter_HasDoubleBond(*args)
def HasAromaticBond(*args): return _openbabel._OBMolAtomIter_HasAromaticBond(*args)
def MatchesSMARTS(*args): return _openbabel._OBMolAtomIter_MatchesSMARTS(*args)
def DoTransformations(*args): return _openbabel._OBMolAtomIter_DoTransformations(*args)
def ClassDescription(*args): return _openbabel._OBMolAtomIter_ClassDescription(*args)
def HasData(*args): return _openbabel._OBMolAtomIter_HasData(*args)
def DeleteData(*args): return _openbabel._OBMolAtomIter_DeleteData(*args)
def SetData(*args): return _openbabel._OBMolAtomIter_SetData(*args)
def DataSize(*args): return _openbabel._OBMolAtomIter_DataSize(*args)
def GetData(*args): return _openbabel._OBMolAtomIter_GetData(*args)
def BeginData(*args): return _openbabel._OBMolAtomIter_BeginData(*args)
def EndData(*args): return _openbabel._OBMolAtomIter_EndData(*args)
_OBMolAtomIter_swigregister = _openbabel._OBMolAtomIter_swigregister
_OBMolAtomIter_swigregister(_OBMolAtomIter)
class _OBMolAtomDFSIter(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel._OBMolAtomDFSIter_swiginit(self,_openbabel.new__OBMolAtomDFSIter(*args))
__swig_destroy__ = _openbabel.delete__OBMolAtomDFSIter
__del__ = lambda self : None;
def good(*args): return _openbabel._OBMolAtomDFSIter_good(*args)
def inc(*args): return _openbabel._OBMolAtomDFSIter_inc(*args)
def deref(*args): return _openbabel._OBMolAtomDFSIter_deref(*args)
def __ref__(*args): return _openbabel._OBMolAtomDFSIter___ref__(*args)
def next(*args): return _openbabel._OBMolAtomDFSIter_next(*args)
Visit = _swig_property(_openbabel._OBMolAtomDFSIter_Visit_get, _openbabel._OBMolAtomDFSIter_Visit_set)
def Clear(*args): return _openbabel._OBMolAtomDFSIter_Clear(*args)
def SetIdx(*args): return _openbabel._OBMolAtomDFSIter_SetIdx(*args)
def SetHyb(*args): return _openbabel._OBMolAtomDFSIter_SetHyb(*args)
def SetAtomicNum(*args): return _openbabel._OBMolAtomDFSIter_SetAtomicNum(*args)
def SetIsotope(*args): return _openbabel._OBMolAtomDFSIter_SetIsotope(*args)
def SetImplicitValence(*args): return _openbabel._OBMolAtomDFSIter_SetImplicitValence(*args)
def IncrementImplicitValence(*args): return _openbabel._OBMolAtomDFSIter_IncrementImplicitValence(*args)
def DecrementImplicitValence(*args): return _openbabel._OBMolAtomDFSIter_DecrementImplicitValence(*args)
def SetFormalCharge(*args): return _openbabel._OBMolAtomDFSIter_SetFormalCharge(*args)
def SetSpinMultiplicity(*args): return _openbabel._OBMolAtomDFSIter_SetSpinMultiplicity(*args)
def SetType(*args): return _openbabel._OBMolAtomDFSIter_SetType(*args)
def SetPartialCharge(*args): return _openbabel._OBMolAtomDFSIter_SetPartialCharge(*args)
def SetVector(*args): return _openbabel._OBMolAtomDFSIter_SetVector(*args)
def SetCoordPtr(*args): return _openbabel._OBMolAtomDFSIter_SetCoordPtr(*args)
def SetResidue(*args): return _openbabel._OBMolAtomDFSIter_SetResidue(*args)
def SetParent(*args): return _openbabel._OBMolAtomDFSIter_SetParent(*args)
def SetAromatic(*args): return _openbabel._OBMolAtomDFSIter_SetAromatic(*args)
def UnsetAromatic(*args): return _openbabel._OBMolAtomDFSIter_UnsetAromatic(*args)
def SetClockwiseStereo(*args): return _openbabel._OBMolAtomDFSIter_SetClockwiseStereo(*args)
def SetAntiClockwiseStereo(*args): return _openbabel._OBMolAtomDFSIter_SetAntiClockwiseStereo(*args)
def SetPositiveStereo(*args): return _openbabel._OBMolAtomDFSIter_SetPositiveStereo(*args)
def SetNegativeStereo(*args): return _openbabel._OBMolAtomDFSIter_SetNegativeStereo(*args)
def UnsetStereo(*args): return _openbabel._OBMolAtomDFSIter_UnsetStereo(*args)
def SetInRing(*args): return _openbabel._OBMolAtomDFSIter_SetInRing(*args)
def SetChiral(*args): return _openbabel._OBMolAtomDFSIter_SetChiral(*args)
def ClearCoordPtr(*args): return _openbabel._OBMolAtomDFSIter_ClearCoordPtr(*args)
def GetFormalCharge(*args): return _openbabel._OBMolAtomDFSIter_GetFormalCharge(*args)
def GetAtomicNum(*args): return _openbabel._OBMolAtomDFSIter_GetAtomicNum(*args)
def GetIsotope(*args): return _openbabel._OBMolAtomDFSIter_GetIsotope(*args)
def GetSpinMultiplicity(*args): return _openbabel._OBMolAtomDFSIter_GetSpinMultiplicity(*args)
def GetAtomicMass(*args): return _openbabel._OBMolAtomDFSIter_GetAtomicMass(*args)
def GetExactMass(*args): return _openbabel._OBMolAtomDFSIter_GetExactMass(*args)
def GetIdx(*args): return _openbabel._OBMolAtomDFSIter_GetIdx(*args)
def GetCoordinateIdx(*args): return _openbabel._OBMolAtomDFSIter_GetCoordinateIdx(*args)
def GetCIdx(*args): return _openbabel._OBMolAtomDFSIter_GetCIdx(*args)
def GetValence(*args): return _openbabel._OBMolAtomDFSIter_GetValence(*args)
def GetHyb(*args): return _openbabel._OBMolAtomDFSIter_GetHyb(*args)
def GetImplicitValence(*args): return _openbabel._OBMolAtomDFSIter_GetImplicitValence(*args)
def GetHvyValence(*args): return _openbabel._OBMolAtomDFSIter_GetHvyValence(*args)
def GetHeteroValence(*args): return _openbabel._OBMolAtomDFSIter_GetHeteroValence(*args)
def GetType(*args): return _openbabel._OBMolAtomDFSIter_GetType(*args)
def GetX(*args): return _openbabel._OBMolAtomDFSIter_GetX(*args)
def GetY(*args): return _openbabel._OBMolAtomDFSIter_GetY(*args)
def GetZ(*args): return _openbabel._OBMolAtomDFSIter_GetZ(*args)
def x(*args): return _openbabel._OBMolAtomDFSIter_x(*args)
def y(*args): return _openbabel._OBMolAtomDFSIter_y(*args)
def z(*args): return _openbabel._OBMolAtomDFSIter_z(*args)
def GetCoordinate(*args): return _openbabel._OBMolAtomDFSIter_GetCoordinate(*args)
def GetVector(*args): return _openbabel._OBMolAtomDFSIter_GetVector(*args)
def GetPartialCharge(*args): return _openbabel._OBMolAtomDFSIter_GetPartialCharge(*args)
def GetResidue(*args): return _openbabel._OBMolAtomDFSIter_GetResidue(*args)
def GetParent(*args): return _openbabel._OBMolAtomDFSIter_GetParent(*args)
def GetNewBondVector(*args): return _openbabel._OBMolAtomDFSIter_GetNewBondVector(*args)
def GetBond(*args): return _openbabel._OBMolAtomDFSIter_GetBond(*args)
def GetNextAtom(*args): return _openbabel._OBMolAtomDFSIter_GetNextAtom(*args)
def BeginBonds(*args): return _openbabel._OBMolAtomDFSIter_BeginBonds(*args)
def EndBonds(*args): return _openbabel._OBMolAtomDFSIter_EndBonds(*args)
def BeginBond(*args): return _openbabel._OBMolAtomDFSIter_BeginBond(*args)
def NextBond(*args): return _openbabel._OBMolAtomDFSIter_NextBond(*args)
def BeginNbrAtom(*args): return _openbabel._OBMolAtomDFSIter_BeginNbrAtom(*args)
def NextNbrAtom(*args): return _openbabel._OBMolAtomDFSIter_NextNbrAtom(*args)
def GetDistance(*args): return _openbabel._OBMolAtomDFSIter_GetDistance(*args)
def GetAngle(*args): return _openbabel._OBMolAtomDFSIter_GetAngle(*args)
def NewResidue(*args): return _openbabel._OBMolAtomDFSIter_NewResidue(*args)
def AddResidue(*args): return _openbabel._OBMolAtomDFSIter_AddResidue(*args)
def DeleteResidue(*args): return _openbabel._OBMolAtomDFSIter_DeleteResidue(*args)
def AddBond(*args): return _openbabel._OBMolAtomDFSIter_AddBond(*args)
def InsertBond(*args): return _openbabel._OBMolAtomDFSIter_InsertBond(*args)
def DeleteBond(*args): return _openbabel._OBMolAtomDFSIter_DeleteBond(*args)
def ClearBond(*args): return _openbabel._OBMolAtomDFSIter_ClearBond(*args)
def HtoMethyl(*args): return _openbabel._OBMolAtomDFSIter_HtoMethyl(*args)
def SetHybAndGeom(*args): return _openbabel._OBMolAtomDFSIter_SetHybAndGeom(*args)
def ForceNoH(*args): return _openbabel._OBMolAtomDFSIter_ForceNoH(*args)
def HasNoHForced(*args): return _openbabel._OBMolAtomDFSIter_HasNoHForced(*args)
def CountFreeOxygens(*args): return _openbabel._OBMolAtomDFSIter_CountFreeOxygens(*args)
def ImplicitHydrogenCount(*args): return _openbabel._OBMolAtomDFSIter_ImplicitHydrogenCount(*args)
def ExplicitHydrogenCount(*args): return _openbabel._OBMolAtomDFSIter_ExplicitHydrogenCount(*args)
def MemberOfRingCount(*args): return _openbabel._OBMolAtomDFSIter_MemberOfRingCount(*args)
def MemberOfRingSize(*args): return _openbabel._OBMolAtomDFSIter_MemberOfRingSize(*args)
def CountRingBonds(*args): return _openbabel._OBMolAtomDFSIter_CountRingBonds(*args)
def SmallestBondAngle(*args): return _openbabel._OBMolAtomDFSIter_SmallestBondAngle(*args)
def AverageBondAngle(*args): return _openbabel._OBMolAtomDFSIter_AverageBondAngle(*args)
def BOSum(*args): return _openbabel._OBMolAtomDFSIter_BOSum(*args)
def KBOSum(*args): return _openbabel._OBMolAtomDFSIter_KBOSum(*args)
def HasResidue(*args): return _openbabel._OBMolAtomDFSIter_HasResidue(*args)
def IsHydrogen(*args): return _openbabel._OBMolAtomDFSIter_IsHydrogen(*args)
def IsCarbon(*args): return _openbabel._OBMolAtomDFSIter_IsCarbon(*args)
def IsNitrogen(*args): return _openbabel._OBMolAtomDFSIter_IsNitrogen(*args)
def IsOxygen(*args): return _openbabel._OBMolAtomDFSIter_IsOxygen(*args)
def IsSulfur(*args): return _openbabel._OBMolAtomDFSIter_IsSulfur(*args)
def IsPhosphorus(*args): return _openbabel._OBMolAtomDFSIter_IsPhosphorus(*args)
def IsAromatic(*args): return _openbabel._OBMolAtomDFSIter_IsAromatic(*args)
def IsInRing(*args): return _openbabel._OBMolAtomDFSIter_IsInRing(*args)
def IsInRingSize(*args): return _openbabel._OBMolAtomDFSIter_IsInRingSize(*args)
def IsHeteroatom(*args): return _openbabel._OBMolAtomDFSIter_IsHeteroatom(*args)
def IsNotCorH(*args): return _openbabel._OBMolAtomDFSIter_IsNotCorH(*args)
def IsConnected(*args): return _openbabel._OBMolAtomDFSIter_IsConnected(*args)
def IsOneThree(*args): return _openbabel._OBMolAtomDFSIter_IsOneThree(*args)
def IsOneFour(*args): return _openbabel._OBMolAtomDFSIter_IsOneFour(*args)
def IsCarboxylOxygen(*args): return _openbabel._OBMolAtomDFSIter_IsCarboxylOxygen(*args)
def IsPhosphateOxygen(*args): return _openbabel._OBMolAtomDFSIter_IsPhosphateOxygen(*args)
def IsSulfateOxygen(*args): return _openbabel._OBMolAtomDFSIter_IsSulfateOxygen(*args)
def IsNitroOxygen(*args): return _openbabel._OBMolAtomDFSIter_IsNitroOxygen(*args)
def IsAmideNitrogen(*args): return _openbabel._OBMolAtomDFSIter_IsAmideNitrogen(*args)
def IsPolarHydrogen(*args): return _openbabel._OBMolAtomDFSIter_IsPolarHydrogen(*args)
def IsNonPolarHydrogen(*args): return _openbabel._OBMolAtomDFSIter_IsNonPolarHydrogen(*args)
def IsAromaticNOxide(*args): return _openbabel._OBMolAtomDFSIter_IsAromaticNOxide(*args)
def IsChiral(*args): return _openbabel._OBMolAtomDFSIter_IsChiral(*args)
def IsAxial(*args): return _openbabel._OBMolAtomDFSIter_IsAxial(*args)
def IsClockwise(*args): return _openbabel._OBMolAtomDFSIter_IsClockwise(*args)
def IsAntiClockwise(*args): return _openbabel._OBMolAtomDFSIter_IsAntiClockwise(*args)
def IsPositiveStereo(*args): return _openbabel._OBMolAtomDFSIter_IsPositiveStereo(*args)
def IsNegativeStereo(*args): return _openbabel._OBMolAtomDFSIter_IsNegativeStereo(*args)
def HasChiralitySpecified(*args): return _openbabel._OBMolAtomDFSIter_HasChiralitySpecified(*args)
def HasChiralVolume(*args): return _openbabel._OBMolAtomDFSIter_HasChiralVolume(*args)
def IsHbondAcceptor(*args): return _openbabel._OBMolAtomDFSIter_IsHbondAcceptor(*args)
def IsHbondDonor(*args): return _openbabel._OBMolAtomDFSIter_IsHbondDonor(*args)
def IsHbondDonorH(*args): return _openbabel._OBMolAtomDFSIter_IsHbondDonorH(*args)
def HasAlphaBetaUnsat(*args): return _openbabel._OBMolAtomDFSIter_HasAlphaBetaUnsat(*args)
def HasBondOfOrder(*args): return _openbabel._OBMolAtomDFSIter_HasBondOfOrder(*args)
def CountBondsOfOrder(*args): return _openbabel._OBMolAtomDFSIter_CountBondsOfOrder(*args)
def HasNonSingleBond(*args): return _openbabel._OBMolAtomDFSIter_HasNonSingleBond(*args)
def HasSingleBond(*args): return _openbabel._OBMolAtomDFSIter_HasSingleBond(*args)
def HasDoubleBond(*args): return _openbabel._OBMolAtomDFSIter_HasDoubleBond(*args)
def HasAromaticBond(*args): return _openbabel._OBMolAtomDFSIter_HasAromaticBond(*args)
def MatchesSMARTS(*args): return _openbabel._OBMolAtomDFSIter_MatchesSMARTS(*args)
def DoTransformations(*args): return _openbabel._OBMolAtomDFSIter_DoTransformations(*args)
def ClassDescription(*args): return _openbabel._OBMolAtomDFSIter_ClassDescription(*args)
def HasData(*args): return _openbabel._OBMolAtomDFSIter_HasData(*args)
def DeleteData(*args): return _openbabel._OBMolAtomDFSIter_DeleteData(*args)
def SetData(*args): return _openbabel._OBMolAtomDFSIter_SetData(*args)
def DataSize(*args): return _openbabel._OBMolAtomDFSIter_DataSize(*args)
def GetData(*args): return _openbabel._OBMolAtomDFSIter_GetData(*args)
def BeginData(*args): return _openbabel._OBMolAtomDFSIter_BeginData(*args)
def EndData(*args): return _openbabel._OBMolAtomDFSIter_EndData(*args)
_OBMolAtomDFSIter_swigregister = _openbabel._OBMolAtomDFSIter_swigregister
_OBMolAtomDFSIter_swigregister(_OBMolAtomDFSIter)
class _OBMolAtomBFSIter(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel._OBMolAtomBFSIter_swiginit(self,_openbabel.new__OBMolAtomBFSIter(*args))
__swig_destroy__ = _openbabel.delete__OBMolAtomBFSIter
__del__ = lambda self : None;
def good(*args): return _openbabel._OBMolAtomBFSIter_good(*args)
def inc(*args): return _openbabel._OBMolAtomBFSIter_inc(*args)
def deref(*args): return _openbabel._OBMolAtomBFSIter_deref(*args)
def __ref__(*args): return _openbabel._OBMolAtomBFSIter___ref__(*args)
Visit = _swig_property(_openbabel._OBMolAtomBFSIter_Visit_get, _openbabel._OBMolAtomBFSIter_Visit_set)
def Clear(*args): return _openbabel._OBMolAtomBFSIter_Clear(*args)
def SetIdx(*args): return _openbabel._OBMolAtomBFSIter_SetIdx(*args)
def SetHyb(*args): return _openbabel._OBMolAtomBFSIter_SetHyb(*args)
def SetAtomicNum(*args): return _openbabel._OBMolAtomBFSIter_SetAtomicNum(*args)
def SetIsotope(*args): return _openbabel._OBMolAtomBFSIter_SetIsotope(*args)
def SetImplicitValence(*args): return _openbabel._OBMolAtomBFSIter_SetImplicitValence(*args)
def IncrementImplicitValence(*args): return _openbabel._OBMolAtomBFSIter_IncrementImplicitValence(*args)
def DecrementImplicitValence(*args): return _openbabel._OBMolAtomBFSIter_DecrementImplicitValence(*args)
def SetFormalCharge(*args): return _openbabel._OBMolAtomBFSIter_SetFormalCharge(*args)
def SetSpinMultiplicity(*args): return _openbabel._OBMolAtomBFSIter_SetSpinMultiplicity(*args)
def SetType(*args): return _openbabel._OBMolAtomBFSIter_SetType(*args)
def SetPartialCharge(*args): return _openbabel._OBMolAtomBFSIter_SetPartialCharge(*args)
def SetVector(*args): return _openbabel._OBMolAtomBFSIter_SetVector(*args)
def SetCoordPtr(*args): return _openbabel._OBMolAtomBFSIter_SetCoordPtr(*args)
def SetResidue(*args): return _openbabel._OBMolAtomBFSIter_SetResidue(*args)
def SetParent(*args): return _openbabel._OBMolAtomBFSIter_SetParent(*args)
def SetAromatic(*args): return _openbabel._OBMolAtomBFSIter_SetAromatic(*args)
def UnsetAromatic(*args): return _openbabel._OBMolAtomBFSIter_UnsetAromatic(*args)
def SetClockwiseStereo(*args): return _openbabel._OBMolAtomBFSIter_SetClockwiseStereo(*args)
def SetAntiClockwiseStereo(*args): return _openbabel._OBMolAtomBFSIter_SetAntiClockwiseStereo(*args)
def SetPositiveStereo(*args): return _openbabel._OBMolAtomBFSIter_SetPositiveStereo(*args)
def SetNegativeStereo(*args): return _openbabel._OBMolAtomBFSIter_SetNegativeStereo(*args)
def UnsetStereo(*args): return _openbabel._OBMolAtomBFSIter_UnsetStereo(*args)
def SetInRing(*args): return _openbabel._OBMolAtomBFSIter_SetInRing(*args)
def SetChiral(*args): return _openbabel._OBMolAtomBFSIter_SetChiral(*args)
def ClearCoordPtr(*args): return _openbabel._OBMolAtomBFSIter_ClearCoordPtr(*args)
def GetFormalCharge(*args): return _openbabel._OBMolAtomBFSIter_GetFormalCharge(*args)
def GetAtomicNum(*args): return _openbabel._OBMolAtomBFSIter_GetAtomicNum(*args)
def GetIsotope(*args): return _openbabel._OBMolAtomBFSIter_GetIsotope(*args)
def GetSpinMultiplicity(*args): return _openbabel._OBMolAtomBFSIter_GetSpinMultiplicity(*args)
def GetAtomicMass(*args): return _openbabel._OBMolAtomBFSIter_GetAtomicMass(*args)
def GetExactMass(*args): return _openbabel._OBMolAtomBFSIter_GetExactMass(*args)
def GetIdx(*args): return _openbabel._OBMolAtomBFSIter_GetIdx(*args)
def GetCoordinateIdx(*args): return _openbabel._OBMolAtomBFSIter_GetCoordinateIdx(*args)
def GetCIdx(*args): return _openbabel._OBMolAtomBFSIter_GetCIdx(*args)
def GetValence(*args): return _openbabel._OBMolAtomBFSIter_GetValence(*args)
def GetHyb(*args): return _openbabel._OBMolAtomBFSIter_GetHyb(*args)
def GetImplicitValence(*args): return _openbabel._OBMolAtomBFSIter_GetImplicitValence(*args)
def GetHvyValence(*args): return _openbabel._OBMolAtomBFSIter_GetHvyValence(*args)
def GetHeteroValence(*args): return _openbabel._OBMolAtomBFSIter_GetHeteroValence(*args)
def GetType(*args): return _openbabel._OBMolAtomBFSIter_GetType(*args)
def GetX(*args): return _openbabel._OBMolAtomBFSIter_GetX(*args)
def GetY(*args): return _openbabel._OBMolAtomBFSIter_GetY(*args)
def GetZ(*args): return _openbabel._OBMolAtomBFSIter_GetZ(*args)
def x(*args): return _openbabel._OBMolAtomBFSIter_x(*args)
def y(*args): return _openbabel._OBMolAtomBFSIter_y(*args)
def z(*args): return _openbabel._OBMolAtomBFSIter_z(*args)
def GetCoordinate(*args): return _openbabel._OBMolAtomBFSIter_GetCoordinate(*args)
def GetVector(*args): return _openbabel._OBMolAtomBFSIter_GetVector(*args)
def GetPartialCharge(*args): return _openbabel._OBMolAtomBFSIter_GetPartialCharge(*args)
def GetResidue(*args): return _openbabel._OBMolAtomBFSIter_GetResidue(*args)
def GetParent(*args): return _openbabel._OBMolAtomBFSIter_GetParent(*args)
def GetNewBondVector(*args): return _openbabel._OBMolAtomBFSIter_GetNewBondVector(*args)
def GetBond(*args): return _openbabel._OBMolAtomBFSIter_GetBond(*args)
def GetNextAtom(*args): return _openbabel._OBMolAtomBFSIter_GetNextAtom(*args)
def BeginBonds(*args): return _openbabel._OBMolAtomBFSIter_BeginBonds(*args)
def EndBonds(*args): return _openbabel._OBMolAtomBFSIter_EndBonds(*args)
def BeginBond(*args): return _openbabel._OBMolAtomBFSIter_BeginBond(*args)
def NextBond(*args): return _openbabel._OBMolAtomBFSIter_NextBond(*args)
def BeginNbrAtom(*args): return _openbabel._OBMolAtomBFSIter_BeginNbrAtom(*args)
def NextNbrAtom(*args): return _openbabel._OBMolAtomBFSIter_NextNbrAtom(*args)
def GetDistance(*args): return _openbabel._OBMolAtomBFSIter_GetDistance(*args)
def GetAngle(*args): return _openbabel._OBMolAtomBFSIter_GetAngle(*args)
def NewResidue(*args): return _openbabel._OBMolAtomBFSIter_NewResidue(*args)
def AddResidue(*args): return _openbabel._OBMolAtomBFSIter_AddResidue(*args)
def DeleteResidue(*args): return _openbabel._OBMolAtomBFSIter_DeleteResidue(*args)
def AddBond(*args): return _openbabel._OBMolAtomBFSIter_AddBond(*args)
def InsertBond(*args): return _openbabel._OBMolAtomBFSIter_InsertBond(*args)
def DeleteBond(*args): return _openbabel._OBMolAtomBFSIter_DeleteBond(*args)
def ClearBond(*args): return _openbabel._OBMolAtomBFSIter_ClearBond(*args)
def HtoMethyl(*args): return _openbabel._OBMolAtomBFSIter_HtoMethyl(*args)
def SetHybAndGeom(*args): return _openbabel._OBMolAtomBFSIter_SetHybAndGeom(*args)
def ForceNoH(*args): return _openbabel._OBMolAtomBFSIter_ForceNoH(*args)
def HasNoHForced(*args): return _openbabel._OBMolAtomBFSIter_HasNoHForced(*args)
def CountFreeOxygens(*args): return _openbabel._OBMolAtomBFSIter_CountFreeOxygens(*args)
def ImplicitHydrogenCount(*args): return _openbabel._OBMolAtomBFSIter_ImplicitHydrogenCount(*args)
def ExplicitHydrogenCount(*args): return _openbabel._OBMolAtomBFSIter_ExplicitHydrogenCount(*args)
def MemberOfRingCount(*args): return _openbabel._OBMolAtomBFSIter_MemberOfRingCount(*args)
def MemberOfRingSize(*args): return _openbabel._OBMolAtomBFSIter_MemberOfRingSize(*args)
def CountRingBonds(*args): return _openbabel._OBMolAtomBFSIter_CountRingBonds(*args)
def SmallestBondAngle(*args): return _openbabel._OBMolAtomBFSIter_SmallestBondAngle(*args)
def AverageBondAngle(*args): return _openbabel._OBMolAtomBFSIter_AverageBondAngle(*args)
def BOSum(*args): return _openbabel._OBMolAtomBFSIter_BOSum(*args)
def KBOSum(*args): return _openbabel._OBMolAtomBFSIter_KBOSum(*args)
def HasResidue(*args): return _openbabel._OBMolAtomBFSIter_HasResidue(*args)
def IsHydrogen(*args): return _openbabel._OBMolAtomBFSIter_IsHydrogen(*args)
def IsCarbon(*args): return _openbabel._OBMolAtomBFSIter_IsCarbon(*args)
def IsNitrogen(*args): return _openbabel._OBMolAtomBFSIter_IsNitrogen(*args)
def IsOxygen(*args): return _openbabel._OBMolAtomBFSIter_IsOxygen(*args)
def IsSulfur(*args): return _openbabel._OBMolAtomBFSIter_IsSulfur(*args)
def IsPhosphorus(*args): return _openbabel._OBMolAtomBFSIter_IsPhosphorus(*args)
def IsAromatic(*args): return _openbabel._OBMolAtomBFSIter_IsAromatic(*args)
def IsInRing(*args): return _openbabel._OBMolAtomBFSIter_IsInRing(*args)
def IsInRingSize(*args): return _openbabel._OBMolAtomBFSIter_IsInRingSize(*args)
def IsHeteroatom(*args): return _openbabel._OBMolAtomBFSIter_IsHeteroatom(*args)
def IsNotCorH(*args): return _openbabel._OBMolAtomBFSIter_IsNotCorH(*args)
def IsConnected(*args): return _openbabel._OBMolAtomBFSIter_IsConnected(*args)
def IsOneThree(*args): return _openbabel._OBMolAtomBFSIter_IsOneThree(*args)
def IsOneFour(*args): return _openbabel._OBMolAtomBFSIter_IsOneFour(*args)
def IsCarboxylOxygen(*args): return _openbabel._OBMolAtomBFSIter_IsCarboxylOxygen(*args)
def IsPhosphateOxygen(*args): return _openbabel._OBMolAtomBFSIter_IsPhosphateOxygen(*args)
def IsSulfateOxygen(*args): return _openbabel._OBMolAtomBFSIter_IsSulfateOxygen(*args)
def IsNitroOxygen(*args): return _openbabel._OBMolAtomBFSIter_IsNitroOxygen(*args)
def IsAmideNitrogen(*args): return _openbabel._OBMolAtomBFSIter_IsAmideNitrogen(*args)
def IsPolarHydrogen(*args): return _openbabel._OBMolAtomBFSIter_IsPolarHydrogen(*args)
def IsNonPolarHydrogen(*args): return _openbabel._OBMolAtomBFSIter_IsNonPolarHydrogen(*args)
def IsAromaticNOxide(*args): return _openbabel._OBMolAtomBFSIter_IsAromaticNOxide(*args)
def IsChiral(*args): return _openbabel._OBMolAtomBFSIter_IsChiral(*args)
def IsAxial(*args): return _openbabel._OBMolAtomBFSIter_IsAxial(*args)
def IsClockwise(*args): return _openbabel._OBMolAtomBFSIter_IsClockwise(*args)
def IsAntiClockwise(*args): return _openbabel._OBMolAtomBFSIter_IsAntiClockwise(*args)
def IsPositiveStereo(*args): return _openbabel._OBMolAtomBFSIter_IsPositiveStereo(*args)
def IsNegativeStereo(*args): return _openbabel._OBMolAtomBFSIter_IsNegativeStereo(*args)
def HasChiralitySpecified(*args): return _openbabel._OBMolAtomBFSIter_HasChiralitySpecified(*args)
def HasChiralVolume(*args): return _openbabel._OBMolAtomBFSIter_HasChiralVolume(*args)
def IsHbondAcceptor(*args): return _openbabel._OBMolAtomBFSIter_IsHbondAcceptor(*args)
def IsHbondDonor(*args): return _openbabel._OBMolAtomBFSIter_IsHbondDonor(*args)
def IsHbondDonorH(*args): return _openbabel._OBMolAtomBFSIter_IsHbondDonorH(*args)
def HasAlphaBetaUnsat(*args): return _openbabel._OBMolAtomBFSIter_HasAlphaBetaUnsat(*args)
def HasBondOfOrder(*args): return _openbabel._OBMolAtomBFSIter_HasBondOfOrder(*args)
def CountBondsOfOrder(*args): return _openbabel._OBMolAtomBFSIter_CountBondsOfOrder(*args)
def HasNonSingleBond(*args): return _openbabel._OBMolAtomBFSIter_HasNonSingleBond(*args)
def HasSingleBond(*args): return _openbabel._OBMolAtomBFSIter_HasSingleBond(*args)
def HasDoubleBond(*args): return _openbabel._OBMolAtomBFSIter_HasDoubleBond(*args)
def HasAromaticBond(*args): return _openbabel._OBMolAtomBFSIter_HasAromaticBond(*args)
def MatchesSMARTS(*args): return _openbabel._OBMolAtomBFSIter_MatchesSMARTS(*args)
def DoTransformations(*args): return _openbabel._OBMolAtomBFSIter_DoTransformations(*args)
def ClassDescription(*args): return _openbabel._OBMolAtomBFSIter_ClassDescription(*args)
def HasData(*args): return _openbabel._OBMolAtomBFSIter_HasData(*args)
def DeleteData(*args): return _openbabel._OBMolAtomBFSIter_DeleteData(*args)
def SetData(*args): return _openbabel._OBMolAtomBFSIter_SetData(*args)
def DataSize(*args): return _openbabel._OBMolAtomBFSIter_DataSize(*args)
def GetData(*args): return _openbabel._OBMolAtomBFSIter_GetData(*args)
def BeginData(*args): return _openbabel._OBMolAtomBFSIter_BeginData(*args)
def EndData(*args): return _openbabel._OBMolAtomBFSIter_EndData(*args)
_OBMolAtomBFSIter_swigregister = _openbabel._OBMolAtomBFSIter_swigregister
_OBMolAtomBFSIter_swigregister(_OBMolAtomBFSIter)
class _OBMolBondIter(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel._OBMolBondIter_swiginit(self,_openbabel.new__OBMolBondIter(*args))
__swig_destroy__ = _openbabel.delete__OBMolBondIter
__del__ = lambda self : None;
def good(*args): return _openbabel._OBMolBondIter_good(*args)
def inc(*args): return _openbabel._OBMolBondIter_inc(*args)
def deref(*args): return _openbabel._OBMolBondIter_deref(*args)
def __ref__(*args): return _openbabel._OBMolBondIter___ref__(*args)
Visit = _swig_property(_openbabel._OBMolBondIter_Visit_get, _openbabel._OBMolBondIter_Visit_set)
def SetIdx(*args): return _openbabel._OBMolBondIter_SetIdx(*args)
def SetBO(*args): return _openbabel._OBMolBondIter_SetBO(*args)
def SetBondOrder(*args): return _openbabel._OBMolBondIter_SetBondOrder(*args)
def SetBegin(*args): return _openbabel._OBMolBondIter_SetBegin(*args)
def SetEnd(*args): return _openbabel._OBMolBondIter_SetEnd(*args)
def SetParent(*args): return _openbabel._OBMolBondIter_SetParent(*args)
def SetLength(*args): return _openbabel._OBMolBondIter_SetLength(*args)
def Set(*args): return _openbabel._OBMolBondIter_Set(*args)
def SetKSingle(*args): return _openbabel._OBMolBondIter_SetKSingle(*args)
def SetKDouble(*args): return _openbabel._OBMolBondIter_SetKDouble(*args)
def SetKTriple(*args): return _openbabel._OBMolBondIter_SetKTriple(*args)
def SetAromatic(*args): return _openbabel._OBMolBondIter_SetAromatic(*args)
def SetHash(*args): return _openbabel._OBMolBondIter_SetHash(*args)
def SetWedge(*args): return _openbabel._OBMolBondIter_SetWedge(*args)
def SetUp(*args): return _openbabel._OBMolBondIter_SetUp(*args)
def SetDown(*args): return _openbabel._OBMolBondIter_SetDown(*args)
def SetInRing(*args): return _openbabel._OBMolBondIter_SetInRing(*args)
def SetClosure(*args): return _openbabel._OBMolBondIter_SetClosure(*args)
def UnsetHash(*args): return _openbabel._OBMolBondIter_UnsetHash(*args)
def UnsetWedge(*args): return _openbabel._OBMolBondIter_UnsetWedge(*args)
def UnsetUp(*args): return _openbabel._OBMolBondIter_UnsetUp(*args)
def UnsetDown(*args): return _openbabel._OBMolBondIter_UnsetDown(*args)
def UnsetAromatic(*args): return _openbabel._OBMolBondIter_UnsetAromatic(*args)
def UnsetKekule(*args): return _openbabel._OBMolBondIter_UnsetKekule(*args)
def GetIdx(*args): return _openbabel._OBMolBondIter_GetIdx(*args)
def GetBO(*args): return _openbabel._OBMolBondIter_GetBO(*args)
def GetBondOrder(*args): return _openbabel._OBMolBondIter_GetBondOrder(*args)
def GetFlags(*args): return _openbabel._OBMolBondIter_GetFlags(*args)
def GetBeginAtomIdx(*args): return _openbabel._OBMolBondIter_GetBeginAtomIdx(*args)
def GetEndAtomIdx(*args): return _openbabel._OBMolBondIter_GetEndAtomIdx(*args)
def GetBeginAtom(*args): return _openbabel._OBMolBondIter_GetBeginAtom(*args)
def GetEndAtom(*args): return _openbabel._OBMolBondIter_GetEndAtom(*args)
def GetNbrAtom(*args): return _openbabel._OBMolBondIter_GetNbrAtom(*args)
def GetParent(*args): return _openbabel._OBMolBondIter_GetParent(*args)
def GetEquibLength(*args): return _openbabel._OBMolBondIter_GetEquibLength(*args)
def GetLength(*args): return _openbabel._OBMolBondIter_GetLength(*args)
def GetNbrAtomIdx(*args): return _openbabel._OBMolBondIter_GetNbrAtomIdx(*args)
def IsAromatic(*args): return _openbabel._OBMolBondIter_IsAromatic(*args)
def IsInRing(*args): return _openbabel._OBMolBondIter_IsInRing(*args)
def IsRotor(*args): return _openbabel._OBMolBondIter_IsRotor(*args)
def IsAmide(*args): return _openbabel._OBMolBondIter_IsAmide(*args)
def IsPrimaryAmide(*args): return _openbabel._OBMolBondIter_IsPrimaryAmide(*args)
def IsSecondaryAmide(*args): return _openbabel._OBMolBondIter_IsSecondaryAmide(*args)
def IsEster(*args): return _openbabel._OBMolBondIter_IsEster(*args)
def IsCarbonyl(*args): return _openbabel._OBMolBondIter_IsCarbonyl(*args)
def IsSingle(*args): return _openbabel._OBMolBondIter_IsSingle(*args)
def IsDouble(*args): return _openbabel._OBMolBondIter_IsDouble(*args)
def IsTriple(*args): return _openbabel._OBMolBondIter_IsTriple(*args)
def IsKSingle(*args): return _openbabel._OBMolBondIter_IsKSingle(*args)
def IsKDouble(*args): return _openbabel._OBMolBondIter_IsKDouble(*args)
def IsKTriple(*args): return _openbabel._OBMolBondIter_IsKTriple(*args)
def IsClosure(*args): return _openbabel._OBMolBondIter_IsClosure(*args)
def IsUp(*args): return _openbabel._OBMolBondIter_IsUp(*args)
def IsDown(*args): return _openbabel._OBMolBondIter_IsDown(*args)
def IsWedge(*args): return _openbabel._OBMolBondIter_IsWedge(*args)
def IsHash(*args): return _openbabel._OBMolBondIter_IsHash(*args)
def IsDoubleBondGeometry(*args): return _openbabel._OBMolBondIter_IsDoubleBondGeometry(*args)
def Clear(*args): return _openbabel._OBMolBondIter_Clear(*args)
def DoTransformations(*args): return _openbabel._OBMolBondIter_DoTransformations(*args)
def ClassDescription(*args): return _openbabel._OBMolBondIter_ClassDescription(*args)
def HasData(*args): return _openbabel._OBMolBondIter_HasData(*args)
def DeleteData(*args): return _openbabel._OBMolBondIter_DeleteData(*args)
def SetData(*args): return _openbabel._OBMolBondIter_SetData(*args)
def DataSize(*args): return _openbabel._OBMolBondIter_DataSize(*args)
def GetData(*args): return _openbabel._OBMolBondIter_GetData(*args)
def BeginData(*args): return _openbabel._OBMolBondIter_BeginData(*args)
def EndData(*args): return _openbabel._OBMolBondIter_EndData(*args)
_OBMolBondIter_swigregister = _openbabel._OBMolBondIter_swigregister
_OBMolBondIter_swigregister(_OBMolBondIter)
class _OBAtomAtomIter(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel._OBAtomAtomIter_swiginit(self,_openbabel.new__OBAtomAtomIter(*args))
__swig_destroy__ = _openbabel.delete__OBAtomAtomIter
__del__ = lambda self : None;
def good(*args): return _openbabel._OBAtomAtomIter_good(*args)
def inc(*args): return _openbabel._OBAtomAtomIter_inc(*args)
def deref(*args): return _openbabel._OBAtomAtomIter_deref(*args)
def __ref__(*args): return _openbabel._OBAtomAtomIter___ref__(*args)
Visit = _swig_property(_openbabel._OBAtomAtomIter_Visit_get, _openbabel._OBAtomAtomIter_Visit_set)
def Clear(*args): return _openbabel._OBAtomAtomIter_Clear(*args)
def SetIdx(*args): return _openbabel._OBAtomAtomIter_SetIdx(*args)
def SetHyb(*args): return _openbabel._OBAtomAtomIter_SetHyb(*args)
def SetAtomicNum(*args): return _openbabel._OBAtomAtomIter_SetAtomicNum(*args)
def SetIsotope(*args): return _openbabel._OBAtomAtomIter_SetIsotope(*args)
def SetImplicitValence(*args): return _openbabel._OBAtomAtomIter_SetImplicitValence(*args)
def IncrementImplicitValence(*args): return _openbabel._OBAtomAtomIter_IncrementImplicitValence(*args)
def DecrementImplicitValence(*args): return _openbabel._OBAtomAtomIter_DecrementImplicitValence(*args)
def SetFormalCharge(*args): return _openbabel._OBAtomAtomIter_SetFormalCharge(*args)
def SetSpinMultiplicity(*args): return _openbabel._OBAtomAtomIter_SetSpinMultiplicity(*args)
def SetType(*args): return _openbabel._OBAtomAtomIter_SetType(*args)
def SetPartialCharge(*args): return _openbabel._OBAtomAtomIter_SetPartialCharge(*args)
def SetVector(*args): return _openbabel._OBAtomAtomIter_SetVector(*args)
def SetCoordPtr(*args): return _openbabel._OBAtomAtomIter_SetCoordPtr(*args)
def SetResidue(*args): return _openbabel._OBAtomAtomIter_SetResidue(*args)
def SetParent(*args): return _openbabel._OBAtomAtomIter_SetParent(*args)
def SetAromatic(*args): return _openbabel._OBAtomAtomIter_SetAromatic(*args)
def UnsetAromatic(*args): return _openbabel._OBAtomAtomIter_UnsetAromatic(*args)
def SetClockwiseStereo(*args): return _openbabel._OBAtomAtomIter_SetClockwiseStereo(*args)
def SetAntiClockwiseStereo(*args): return _openbabel._OBAtomAtomIter_SetAntiClockwiseStereo(*args)
def SetPositiveStereo(*args): return _openbabel._OBAtomAtomIter_SetPositiveStereo(*args)
def SetNegativeStereo(*args): return _openbabel._OBAtomAtomIter_SetNegativeStereo(*args)
def UnsetStereo(*args): return _openbabel._OBAtomAtomIter_UnsetStereo(*args)
def SetInRing(*args): return _openbabel._OBAtomAtomIter_SetInRing(*args)
def SetChiral(*args): return _openbabel._OBAtomAtomIter_SetChiral(*args)
def ClearCoordPtr(*args): return _openbabel._OBAtomAtomIter_ClearCoordPtr(*args)
def GetFormalCharge(*args): return _openbabel._OBAtomAtomIter_GetFormalCharge(*args)
def GetAtomicNum(*args): return _openbabel._OBAtomAtomIter_GetAtomicNum(*args)
def GetIsotope(*args): return _openbabel._OBAtomAtomIter_GetIsotope(*args)
def GetSpinMultiplicity(*args): return _openbabel._OBAtomAtomIter_GetSpinMultiplicity(*args)
def GetAtomicMass(*args): return _openbabel._OBAtomAtomIter_GetAtomicMass(*args)
def GetExactMass(*args): return _openbabel._OBAtomAtomIter_GetExactMass(*args)
def GetIdx(*args): return _openbabel._OBAtomAtomIter_GetIdx(*args)
def GetCoordinateIdx(*args): return _openbabel._OBAtomAtomIter_GetCoordinateIdx(*args)
def GetCIdx(*args): return _openbabel._OBAtomAtomIter_GetCIdx(*args)
def GetValence(*args): return _openbabel._OBAtomAtomIter_GetValence(*args)
def GetHyb(*args): return _openbabel._OBAtomAtomIter_GetHyb(*args)
def GetImplicitValence(*args): return _openbabel._OBAtomAtomIter_GetImplicitValence(*args)
def GetHvyValence(*args): return _openbabel._OBAtomAtomIter_GetHvyValence(*args)
def GetHeteroValence(*args): return _openbabel._OBAtomAtomIter_GetHeteroValence(*args)
def GetType(*args): return _openbabel._OBAtomAtomIter_GetType(*args)
def GetX(*args): return _openbabel._OBAtomAtomIter_GetX(*args)
def GetY(*args): return _openbabel._OBAtomAtomIter_GetY(*args)
def GetZ(*args): return _openbabel._OBAtomAtomIter_GetZ(*args)
def x(*args): return _openbabel._OBAtomAtomIter_x(*args)
def y(*args): return _openbabel._OBAtomAtomIter_y(*args)
def z(*args): return _openbabel._OBAtomAtomIter_z(*args)
def GetCoordinate(*args): return _openbabel._OBAtomAtomIter_GetCoordinate(*args)
def GetVector(*args): return _openbabel._OBAtomAtomIter_GetVector(*args)
def GetPartialCharge(*args): return _openbabel._OBAtomAtomIter_GetPartialCharge(*args)
def GetResidue(*args): return _openbabel._OBAtomAtomIter_GetResidue(*args)
def GetParent(*args): return _openbabel._OBAtomAtomIter_GetParent(*args)
def GetNewBondVector(*args): return _openbabel._OBAtomAtomIter_GetNewBondVector(*args)
def GetBond(*args): return _openbabel._OBAtomAtomIter_GetBond(*args)
def GetNextAtom(*args): return _openbabel._OBAtomAtomIter_GetNextAtom(*args)
def BeginBonds(*args): return _openbabel._OBAtomAtomIter_BeginBonds(*args)
def EndBonds(*args): return _openbabel._OBAtomAtomIter_EndBonds(*args)
def BeginBond(*args): return _openbabel._OBAtomAtomIter_BeginBond(*args)
def NextBond(*args): return _openbabel._OBAtomAtomIter_NextBond(*args)
def BeginNbrAtom(*args): return _openbabel._OBAtomAtomIter_BeginNbrAtom(*args)
def NextNbrAtom(*args): return _openbabel._OBAtomAtomIter_NextNbrAtom(*args)
def GetDistance(*args): return _openbabel._OBAtomAtomIter_GetDistance(*args)
def GetAngle(*args): return _openbabel._OBAtomAtomIter_GetAngle(*args)
def NewResidue(*args): return _openbabel._OBAtomAtomIter_NewResidue(*args)
def AddResidue(*args): return _openbabel._OBAtomAtomIter_AddResidue(*args)
def DeleteResidue(*args): return _openbabel._OBAtomAtomIter_DeleteResidue(*args)
def AddBond(*args): return _openbabel._OBAtomAtomIter_AddBond(*args)
def InsertBond(*args): return _openbabel._OBAtomAtomIter_InsertBond(*args)
def DeleteBond(*args): return _openbabel._OBAtomAtomIter_DeleteBond(*args)
def ClearBond(*args): return _openbabel._OBAtomAtomIter_ClearBond(*args)
def HtoMethyl(*args): return _openbabel._OBAtomAtomIter_HtoMethyl(*args)
def SetHybAndGeom(*args): return _openbabel._OBAtomAtomIter_SetHybAndGeom(*args)
def ForceNoH(*args): return _openbabel._OBAtomAtomIter_ForceNoH(*args)
def HasNoHForced(*args): return _openbabel._OBAtomAtomIter_HasNoHForced(*args)
def CountFreeOxygens(*args): return _openbabel._OBAtomAtomIter_CountFreeOxygens(*args)
def ImplicitHydrogenCount(*args): return _openbabel._OBAtomAtomIter_ImplicitHydrogenCount(*args)
def ExplicitHydrogenCount(*args): return _openbabel._OBAtomAtomIter_ExplicitHydrogenCount(*args)
def MemberOfRingCount(*args): return _openbabel._OBAtomAtomIter_MemberOfRingCount(*args)
def MemberOfRingSize(*args): return _openbabel._OBAtomAtomIter_MemberOfRingSize(*args)
def CountRingBonds(*args): return _openbabel._OBAtomAtomIter_CountRingBonds(*args)
def SmallestBondAngle(*args): return _openbabel._OBAtomAtomIter_SmallestBondAngle(*args)
def AverageBondAngle(*args): return _openbabel._OBAtomAtomIter_AverageBondAngle(*args)
def BOSum(*args): return _openbabel._OBAtomAtomIter_BOSum(*args)
def KBOSum(*args): return _openbabel._OBAtomAtomIter_KBOSum(*args)
def HasResidue(*args): return _openbabel._OBAtomAtomIter_HasResidue(*args)
def IsHydrogen(*args): return _openbabel._OBAtomAtomIter_IsHydrogen(*args)
def IsCarbon(*args): return _openbabel._OBAtomAtomIter_IsCarbon(*args)
def IsNitrogen(*args): return _openbabel._OBAtomAtomIter_IsNitrogen(*args)
def IsOxygen(*args): return _openbabel._OBAtomAtomIter_IsOxygen(*args)
def IsSulfur(*args): return _openbabel._OBAtomAtomIter_IsSulfur(*args)
def IsPhosphorus(*args): return _openbabel._OBAtomAtomIter_IsPhosphorus(*args)
def IsAromatic(*args): return _openbabel._OBAtomAtomIter_IsAromatic(*args)
def IsInRing(*args): return _openbabel._OBAtomAtomIter_IsInRing(*args)
def IsInRingSize(*args): return _openbabel._OBAtomAtomIter_IsInRingSize(*args)
def IsHeteroatom(*args): return _openbabel._OBAtomAtomIter_IsHeteroatom(*args)
def IsNotCorH(*args): return _openbabel._OBAtomAtomIter_IsNotCorH(*args)
def IsConnected(*args): return _openbabel._OBAtomAtomIter_IsConnected(*args)
def IsOneThree(*args): return _openbabel._OBAtomAtomIter_IsOneThree(*args)
def IsOneFour(*args): return _openbabel._OBAtomAtomIter_IsOneFour(*args)
def IsCarboxylOxygen(*args): return _openbabel._OBAtomAtomIter_IsCarboxylOxygen(*args)
def IsPhosphateOxygen(*args): return _openbabel._OBAtomAtomIter_IsPhosphateOxygen(*args)
def IsSulfateOxygen(*args): return _openbabel._OBAtomAtomIter_IsSulfateOxygen(*args)
def IsNitroOxygen(*args): return _openbabel._OBAtomAtomIter_IsNitroOxygen(*args)
def IsAmideNitrogen(*args): return _openbabel._OBAtomAtomIter_IsAmideNitrogen(*args)
def IsPolarHydrogen(*args): return _openbabel._OBAtomAtomIter_IsPolarHydrogen(*args)
def IsNonPolarHydrogen(*args): return _openbabel._OBAtomAtomIter_IsNonPolarHydrogen(*args)
def IsAromaticNOxide(*args): return _openbabel._OBAtomAtomIter_IsAromaticNOxide(*args)
def IsChiral(*args): return _openbabel._OBAtomAtomIter_IsChiral(*args)
def IsAxial(*args): return _openbabel._OBAtomAtomIter_IsAxial(*args)
def IsClockwise(*args): return _openbabel._OBAtomAtomIter_IsClockwise(*args)
def IsAntiClockwise(*args): return _openbabel._OBAtomAtomIter_IsAntiClockwise(*args)
def IsPositiveStereo(*args): return _openbabel._OBAtomAtomIter_IsPositiveStereo(*args)
def IsNegativeStereo(*args): return _openbabel._OBAtomAtomIter_IsNegativeStereo(*args)
def HasChiralitySpecified(*args): return _openbabel._OBAtomAtomIter_HasChiralitySpecified(*args)
def HasChiralVolume(*args): return _openbabel._OBAtomAtomIter_HasChiralVolume(*args)
def IsHbondAcceptor(*args): return _openbabel._OBAtomAtomIter_IsHbondAcceptor(*args)
def IsHbondDonor(*args): return _openbabel._OBAtomAtomIter_IsHbondDonor(*args)
def IsHbondDonorH(*args): return _openbabel._OBAtomAtomIter_IsHbondDonorH(*args)
def HasAlphaBetaUnsat(*args): return _openbabel._OBAtomAtomIter_HasAlphaBetaUnsat(*args)
def HasBondOfOrder(*args): return _openbabel._OBAtomAtomIter_HasBondOfOrder(*args)
def CountBondsOfOrder(*args): return _openbabel._OBAtomAtomIter_CountBondsOfOrder(*args)
def HasNonSingleBond(*args): return _openbabel._OBAtomAtomIter_HasNonSingleBond(*args)
def HasSingleBond(*args): return _openbabel._OBAtomAtomIter_HasSingleBond(*args)
def HasDoubleBond(*args): return _openbabel._OBAtomAtomIter_HasDoubleBond(*args)
def HasAromaticBond(*args): return _openbabel._OBAtomAtomIter_HasAromaticBond(*args)
def MatchesSMARTS(*args): return _openbabel._OBAtomAtomIter_MatchesSMARTS(*args)
def DoTransformations(*args): return _openbabel._OBAtomAtomIter_DoTransformations(*args)
def ClassDescription(*args): return _openbabel._OBAtomAtomIter_ClassDescription(*args)
def HasData(*args): return _openbabel._OBAtomAtomIter_HasData(*args)
def DeleteData(*args): return _openbabel._OBAtomAtomIter_DeleteData(*args)
def SetData(*args): return _openbabel._OBAtomAtomIter_SetData(*args)
def DataSize(*args): return _openbabel._OBAtomAtomIter_DataSize(*args)
def GetData(*args): return _openbabel._OBAtomAtomIter_GetData(*args)
def BeginData(*args): return _openbabel._OBAtomAtomIter_BeginData(*args)
def EndData(*args): return _openbabel._OBAtomAtomIter_EndData(*args)
_OBAtomAtomIter_swigregister = _openbabel._OBAtomAtomIter_swigregister
_OBAtomAtomIter_swigregister(_OBAtomAtomIter)
class _OBAtomBondIter(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel._OBAtomBondIter_swiginit(self,_openbabel.new__OBAtomBondIter(*args))
__swig_destroy__ = _openbabel.delete__OBAtomBondIter
__del__ = lambda self : None;
def good(*args): return _openbabel._OBAtomBondIter_good(*args)
def inc(*args): return _openbabel._OBAtomBondIter_inc(*args)
def deref(*args): return _openbabel._OBAtomBondIter_deref(*args)
def __ref__(*args): return _openbabel._OBAtomBondIter___ref__(*args)
Visit = _swig_property(_openbabel._OBAtomBondIter_Visit_get, _openbabel._OBAtomBondIter_Visit_set)
def SetIdx(*args): return _openbabel._OBAtomBondIter_SetIdx(*args)
def SetBO(*args): return _openbabel._OBAtomBondIter_SetBO(*args)
def SetBondOrder(*args): return _openbabel._OBAtomBondIter_SetBondOrder(*args)
def SetBegin(*args): return _openbabel._OBAtomBondIter_SetBegin(*args)
def SetEnd(*args): return _openbabel._OBAtomBondIter_SetEnd(*args)
def SetParent(*args): return _openbabel._OBAtomBondIter_SetParent(*args)
def SetLength(*args): return _openbabel._OBAtomBondIter_SetLength(*args)
def Set(*args): return _openbabel._OBAtomBondIter_Set(*args)
def SetKSingle(*args): return _openbabel._OBAtomBondIter_SetKSingle(*args)
def SetKDouble(*args): return _openbabel._OBAtomBondIter_SetKDouble(*args)
def SetKTriple(*args): return _openbabel._OBAtomBondIter_SetKTriple(*args)
def SetAromatic(*args): return _openbabel._OBAtomBondIter_SetAromatic(*args)
def SetHash(*args): return _openbabel._OBAtomBondIter_SetHash(*args)
def SetWedge(*args): return _openbabel._OBAtomBondIter_SetWedge(*args)
def SetUp(*args): return _openbabel._OBAtomBondIter_SetUp(*args)
def SetDown(*args): return _openbabel._OBAtomBondIter_SetDown(*args)
def SetInRing(*args): return _openbabel._OBAtomBondIter_SetInRing(*args)
def SetClosure(*args): return _openbabel._OBAtomBondIter_SetClosure(*args)
def UnsetHash(*args): return _openbabel._OBAtomBondIter_UnsetHash(*args)
def UnsetWedge(*args): return _openbabel._OBAtomBondIter_UnsetWedge(*args)
def UnsetUp(*args): return _openbabel._OBAtomBondIter_UnsetUp(*args)
def UnsetDown(*args): return _openbabel._OBAtomBondIter_UnsetDown(*args)
def UnsetAromatic(*args): return _openbabel._OBAtomBondIter_UnsetAromatic(*args)
def UnsetKekule(*args): return _openbabel._OBAtomBondIter_UnsetKekule(*args)
def GetIdx(*args): return _openbabel._OBAtomBondIter_GetIdx(*args)
def GetBO(*args): return _openbabel._OBAtomBondIter_GetBO(*args)
def GetBondOrder(*args): return _openbabel._OBAtomBondIter_GetBondOrder(*args)
def GetFlags(*args): return _openbabel._OBAtomBondIter_GetFlags(*args)
def GetBeginAtomIdx(*args): return _openbabel._OBAtomBondIter_GetBeginAtomIdx(*args)
def GetEndAtomIdx(*args): return _openbabel._OBAtomBondIter_GetEndAtomIdx(*args)
def GetBeginAtom(*args): return _openbabel._OBAtomBondIter_GetBeginAtom(*args)
def GetEndAtom(*args): return _openbabel._OBAtomBondIter_GetEndAtom(*args)
def GetNbrAtom(*args): return _openbabel._OBAtomBondIter_GetNbrAtom(*args)
def GetParent(*args): return _openbabel._OBAtomBondIter_GetParent(*args)
def GetEquibLength(*args): return _openbabel._OBAtomBondIter_GetEquibLength(*args)
def GetLength(*args): return _openbabel._OBAtomBondIter_GetLength(*args)
def GetNbrAtomIdx(*args): return _openbabel._OBAtomBondIter_GetNbrAtomIdx(*args)
def IsAromatic(*args): return _openbabel._OBAtomBondIter_IsAromatic(*args)
def IsInRing(*args): return _openbabel._OBAtomBondIter_IsInRing(*args)
def IsRotor(*args): return _openbabel._OBAtomBondIter_IsRotor(*args)
def IsAmide(*args): return _openbabel._OBAtomBondIter_IsAmide(*args)
def IsPrimaryAmide(*args): return _openbabel._OBAtomBondIter_IsPrimaryAmide(*args)
def IsSecondaryAmide(*args): return _openbabel._OBAtomBondIter_IsSecondaryAmide(*args)
def IsEster(*args): return _openbabel._OBAtomBondIter_IsEster(*args)
def IsCarbonyl(*args): return _openbabel._OBAtomBondIter_IsCarbonyl(*args)
def IsSingle(*args): return _openbabel._OBAtomBondIter_IsSingle(*args)
def IsDouble(*args): return _openbabel._OBAtomBondIter_IsDouble(*args)
def IsTriple(*args): return _openbabel._OBAtomBondIter_IsTriple(*args)
def IsKSingle(*args): return _openbabel._OBAtomBondIter_IsKSingle(*args)
def IsKDouble(*args): return _openbabel._OBAtomBondIter_IsKDouble(*args)
def IsKTriple(*args): return _openbabel._OBAtomBondIter_IsKTriple(*args)
def IsClosure(*args): return _openbabel._OBAtomBondIter_IsClosure(*args)
def IsUp(*args): return _openbabel._OBAtomBondIter_IsUp(*args)
def IsDown(*args): return _openbabel._OBAtomBondIter_IsDown(*args)
def IsWedge(*args): return _openbabel._OBAtomBondIter_IsWedge(*args)
def IsHash(*args): return _openbabel._OBAtomBondIter_IsHash(*args)
def IsDoubleBondGeometry(*args): return _openbabel._OBAtomBondIter_IsDoubleBondGeometry(*args)
def Clear(*args): return _openbabel._OBAtomBondIter_Clear(*args)
def DoTransformations(*args): return _openbabel._OBAtomBondIter_DoTransformations(*args)
def ClassDescription(*args): return _openbabel._OBAtomBondIter_ClassDescription(*args)
def HasData(*args): return _openbabel._OBAtomBondIter_HasData(*args)
def DeleteData(*args): return _openbabel._OBAtomBondIter_DeleteData(*args)
def SetData(*args): return _openbabel._OBAtomBondIter_SetData(*args)
def DataSize(*args): return _openbabel._OBAtomBondIter_DataSize(*args)
def GetData(*args): return _openbabel._OBAtomBondIter_GetData(*args)
def BeginData(*args): return _openbabel._OBAtomBondIter_BeginData(*args)
def EndData(*args): return _openbabel._OBAtomBondIter_EndData(*args)
_OBAtomBondIter_swigregister = _openbabel._OBAtomBondIter_swigregister
_OBAtomBondIter_swigregister(_OBAtomBondIter)
class _OBResidueIter(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel._OBResidueIter_swiginit(self,_openbabel.new__OBResidueIter(*args))
__swig_destroy__ = _openbabel.delete__OBResidueIter
__del__ = lambda self : None;
def good(*args): return _openbabel._OBResidueIter_good(*args)
def inc(*args): return _openbabel._OBResidueIter_inc(*args)
def deref(*args): return _openbabel._OBResidueIter_deref(*args)
def __ref__(*args): return _openbabel._OBResidueIter___ref__(*args)
def AddAtom(*args): return _openbabel._OBResidueIter_AddAtom(*args)
def InsertAtom(*args): return _openbabel._OBResidueIter_InsertAtom(*args)
def RemoveAtom(*args): return _openbabel._OBResidueIter_RemoveAtom(*args)
def Clear(*args): return _openbabel._OBResidueIter_Clear(*args)
def SetName(*args): return _openbabel._OBResidueIter_SetName(*args)
def SetNum(*args): return _openbabel._OBResidueIter_SetNum(*args)
def SetChain(*args): return _openbabel._OBResidueIter_SetChain(*args)
def SetChainNum(*args): return _openbabel._OBResidueIter_SetChainNum(*args)
def SetIdx(*args): return _openbabel._OBResidueIter_SetIdx(*args)
def SetAtomID(*args): return _openbabel._OBResidueIter_SetAtomID(*args)
def SetHetAtom(*args): return _openbabel._OBResidueIter_SetHetAtom(*args)
def SetSerialNum(*args): return _openbabel._OBResidueIter_SetSerialNum(*args)
def GetName(*args): return _openbabel._OBResidueIter_GetName(*args)
def GetNum(*args): return _openbabel._OBResidueIter_GetNum(*args)
def GetNumAtoms(*args): return _openbabel._OBResidueIter_GetNumAtoms(*args)
def GetChain(*args): return _openbabel._OBResidueIter_GetChain(*args)
def GetChainNum(*args): return _openbabel._OBResidueIter_GetChainNum(*args)
def GetIdx(*args): return _openbabel._OBResidueIter_GetIdx(*args)
def GetResKey(*args): return _openbabel._OBResidueIter_GetResKey(*args)
def GetAtoms(*args): return _openbabel._OBResidueIter_GetAtoms(*args)
def GetBonds(*args): return _openbabel._OBResidueIter_GetBonds(*args)
def GetAtomID(*args): return _openbabel._OBResidueIter_GetAtomID(*args)
def GetSerialNum(*args): return _openbabel._OBResidueIter_GetSerialNum(*args)
def GetAminoAcidProperty(*args): return _openbabel._OBResidueIter_GetAminoAcidProperty(*args)
def GetAtomProperty(*args): return _openbabel._OBResidueIter_GetAtomProperty(*args)
def GetResidueProperty(*args): return _openbabel._OBResidueIter_GetResidueProperty(*args)
def IsHetAtom(*args): return _openbabel._OBResidueIter_IsHetAtom(*args)
def IsResidueType(*args): return _openbabel._OBResidueIter_IsResidueType(*args)
def BeginAtoms(*args): return _openbabel._OBResidueIter_BeginAtoms(*args)
def EndAtoms(*args): return _openbabel._OBResidueIter_EndAtoms(*args)
def BeginAtom(*args): return _openbabel._OBResidueIter_BeginAtom(*args)
def NextAtom(*args): return _openbabel._OBResidueIter_NextAtom(*args)
def DoTransformations(*args): return _openbabel._OBResidueIter_DoTransformations(*args)
def ClassDescription(*args): return _openbabel._OBResidueIter_ClassDescription(*args)
def HasData(*args): return _openbabel._OBResidueIter_HasData(*args)
def DeleteData(*args): return _openbabel._OBResidueIter_DeleteData(*args)
def SetData(*args): return _openbabel._OBResidueIter_SetData(*args)
def DataSize(*args): return _openbabel._OBResidueIter_DataSize(*args)
def GetData(*args): return _openbabel._OBResidueIter_GetData(*args)
def BeginData(*args): return _openbabel._OBResidueIter_BeginData(*args)
def EndData(*args): return _openbabel._OBResidueIter_EndData(*args)
_OBResidueIter_swigregister = _openbabel._OBResidueIter_swigregister
_OBResidueIter_swigregister(_OBResidueIter)
class _OBResidueAtomIter(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel._OBResidueAtomIter_swiginit(self,_openbabel.new__OBResidueAtomIter(*args))
__swig_destroy__ = _openbabel.delete__OBResidueAtomIter
__del__ = lambda self : None;
def good(*args): return _openbabel._OBResidueAtomIter_good(*args)
def inc(*args): return _openbabel._OBResidueAtomIter_inc(*args)
def deref(*args): return _openbabel._OBResidueAtomIter_deref(*args)
def __ref__(*args): return _openbabel._OBResidueAtomIter___ref__(*args)
Visit = _swig_property(_openbabel._OBResidueAtomIter_Visit_get, _openbabel._OBResidueAtomIter_Visit_set)
def Clear(*args): return _openbabel._OBResidueAtomIter_Clear(*args)
def SetIdx(*args): return _openbabel._OBResidueAtomIter_SetIdx(*args)
def SetHyb(*args): return _openbabel._OBResidueAtomIter_SetHyb(*args)
def SetAtomicNum(*args): return _openbabel._OBResidueAtomIter_SetAtomicNum(*args)
def SetIsotope(*args): return _openbabel._OBResidueAtomIter_SetIsotope(*args)
def SetImplicitValence(*args): return _openbabel._OBResidueAtomIter_SetImplicitValence(*args)
def IncrementImplicitValence(*args): return _openbabel._OBResidueAtomIter_IncrementImplicitValence(*args)
def DecrementImplicitValence(*args): return _openbabel._OBResidueAtomIter_DecrementImplicitValence(*args)
def SetFormalCharge(*args): return _openbabel._OBResidueAtomIter_SetFormalCharge(*args)
def SetSpinMultiplicity(*args): return _openbabel._OBResidueAtomIter_SetSpinMultiplicity(*args)
def SetType(*args): return _openbabel._OBResidueAtomIter_SetType(*args)
def SetPartialCharge(*args): return _openbabel._OBResidueAtomIter_SetPartialCharge(*args)
def SetVector(*args): return _openbabel._OBResidueAtomIter_SetVector(*args)
def SetCoordPtr(*args): return _openbabel._OBResidueAtomIter_SetCoordPtr(*args)
def SetResidue(*args): return _openbabel._OBResidueAtomIter_SetResidue(*args)
def SetParent(*args): return _openbabel._OBResidueAtomIter_SetParent(*args)
def SetAromatic(*args): return _openbabel._OBResidueAtomIter_SetAromatic(*args)
def UnsetAromatic(*args): return _openbabel._OBResidueAtomIter_UnsetAromatic(*args)
def SetClockwiseStereo(*args): return _openbabel._OBResidueAtomIter_SetClockwiseStereo(*args)
def SetAntiClockwiseStereo(*args): return _openbabel._OBResidueAtomIter_SetAntiClockwiseStereo(*args)
def SetPositiveStereo(*args): return _openbabel._OBResidueAtomIter_SetPositiveStereo(*args)
def SetNegativeStereo(*args): return _openbabel._OBResidueAtomIter_SetNegativeStereo(*args)
def UnsetStereo(*args): return _openbabel._OBResidueAtomIter_UnsetStereo(*args)
def SetInRing(*args): return _openbabel._OBResidueAtomIter_SetInRing(*args)
def SetChiral(*args): return _openbabel._OBResidueAtomIter_SetChiral(*args)
def ClearCoordPtr(*args): return _openbabel._OBResidueAtomIter_ClearCoordPtr(*args)
def GetFormalCharge(*args): return _openbabel._OBResidueAtomIter_GetFormalCharge(*args)
def GetAtomicNum(*args): return _openbabel._OBResidueAtomIter_GetAtomicNum(*args)
def GetIsotope(*args): return _openbabel._OBResidueAtomIter_GetIsotope(*args)
def GetSpinMultiplicity(*args): return _openbabel._OBResidueAtomIter_GetSpinMultiplicity(*args)
def GetAtomicMass(*args): return _openbabel._OBResidueAtomIter_GetAtomicMass(*args)
def GetExactMass(*args): return _openbabel._OBResidueAtomIter_GetExactMass(*args)
def GetIdx(*args): return _openbabel._OBResidueAtomIter_GetIdx(*args)
def GetCoordinateIdx(*args): return _openbabel._OBResidueAtomIter_GetCoordinateIdx(*args)
def GetCIdx(*args): return _openbabel._OBResidueAtomIter_GetCIdx(*args)
def GetValence(*args): return _openbabel._OBResidueAtomIter_GetValence(*args)
def GetHyb(*args): return _openbabel._OBResidueAtomIter_GetHyb(*args)
def GetImplicitValence(*args): return _openbabel._OBResidueAtomIter_GetImplicitValence(*args)
def GetHvyValence(*args): return _openbabel._OBResidueAtomIter_GetHvyValence(*args)
def GetHeteroValence(*args): return _openbabel._OBResidueAtomIter_GetHeteroValence(*args)
def GetType(*args): return _openbabel._OBResidueAtomIter_GetType(*args)
def GetX(*args): return _openbabel._OBResidueAtomIter_GetX(*args)
def GetY(*args): return _openbabel._OBResidueAtomIter_GetY(*args)
def GetZ(*args): return _openbabel._OBResidueAtomIter_GetZ(*args)
def x(*args): return _openbabel._OBResidueAtomIter_x(*args)
def y(*args): return _openbabel._OBResidueAtomIter_y(*args)
def z(*args): return _openbabel._OBResidueAtomIter_z(*args)
def GetCoordinate(*args): return _openbabel._OBResidueAtomIter_GetCoordinate(*args)
def GetVector(*args): return _openbabel._OBResidueAtomIter_GetVector(*args)
def GetPartialCharge(*args): return _openbabel._OBResidueAtomIter_GetPartialCharge(*args)
def GetResidue(*args): return _openbabel._OBResidueAtomIter_GetResidue(*args)
def GetParent(*args): return _openbabel._OBResidueAtomIter_GetParent(*args)
def GetNewBondVector(*args): return _openbabel._OBResidueAtomIter_GetNewBondVector(*args)
def GetBond(*args): return _openbabel._OBResidueAtomIter_GetBond(*args)
def GetNextAtom(*args): return _openbabel._OBResidueAtomIter_GetNextAtom(*args)
def BeginBonds(*args): return _openbabel._OBResidueAtomIter_BeginBonds(*args)
def EndBonds(*args): return _openbabel._OBResidueAtomIter_EndBonds(*args)
def BeginBond(*args): return _openbabel._OBResidueAtomIter_BeginBond(*args)
def NextBond(*args): return _openbabel._OBResidueAtomIter_NextBond(*args)
def BeginNbrAtom(*args): return _openbabel._OBResidueAtomIter_BeginNbrAtom(*args)
def NextNbrAtom(*args): return _openbabel._OBResidueAtomIter_NextNbrAtom(*args)
def GetDistance(*args): return _openbabel._OBResidueAtomIter_GetDistance(*args)
def GetAngle(*args): return _openbabel._OBResidueAtomIter_GetAngle(*args)
def NewResidue(*args): return _openbabel._OBResidueAtomIter_NewResidue(*args)
def AddResidue(*args): return _openbabel._OBResidueAtomIter_AddResidue(*args)
def DeleteResidue(*args): return _openbabel._OBResidueAtomIter_DeleteResidue(*args)
def AddBond(*args): return _openbabel._OBResidueAtomIter_AddBond(*args)
def InsertBond(*args): return _openbabel._OBResidueAtomIter_InsertBond(*args)
def DeleteBond(*args): return _openbabel._OBResidueAtomIter_DeleteBond(*args)
def ClearBond(*args): return _openbabel._OBResidueAtomIter_ClearBond(*args)
def HtoMethyl(*args): return _openbabel._OBResidueAtomIter_HtoMethyl(*args)
def SetHybAndGeom(*args): return _openbabel._OBResidueAtomIter_SetHybAndGeom(*args)
def ForceNoH(*args): return _openbabel._OBResidueAtomIter_ForceNoH(*args)
def HasNoHForced(*args): return _openbabel._OBResidueAtomIter_HasNoHForced(*args)
def CountFreeOxygens(*args): return _openbabel._OBResidueAtomIter_CountFreeOxygens(*args)
def ImplicitHydrogenCount(*args): return _openbabel._OBResidueAtomIter_ImplicitHydrogenCount(*args)
def ExplicitHydrogenCount(*args): return _openbabel._OBResidueAtomIter_ExplicitHydrogenCount(*args)
def MemberOfRingCount(*args): return _openbabel._OBResidueAtomIter_MemberOfRingCount(*args)
def MemberOfRingSize(*args): return _openbabel._OBResidueAtomIter_MemberOfRingSize(*args)
def CountRingBonds(*args): return _openbabel._OBResidueAtomIter_CountRingBonds(*args)
def SmallestBondAngle(*args): return _openbabel._OBResidueAtomIter_SmallestBondAngle(*args)
def AverageBondAngle(*args): return _openbabel._OBResidueAtomIter_AverageBondAngle(*args)
def BOSum(*args): return _openbabel._OBResidueAtomIter_BOSum(*args)
def KBOSum(*args): return _openbabel._OBResidueAtomIter_KBOSum(*args)
def HasResidue(*args): return _openbabel._OBResidueAtomIter_HasResidue(*args)
def IsHydrogen(*args): return _openbabel._OBResidueAtomIter_IsHydrogen(*args)
def IsCarbon(*args): return _openbabel._OBResidueAtomIter_IsCarbon(*args)
def IsNitrogen(*args): return _openbabel._OBResidueAtomIter_IsNitrogen(*args)
def IsOxygen(*args): return _openbabel._OBResidueAtomIter_IsOxygen(*args)
def IsSulfur(*args): return _openbabel._OBResidueAtomIter_IsSulfur(*args)
def IsPhosphorus(*args): return _openbabel._OBResidueAtomIter_IsPhosphorus(*args)
def IsAromatic(*args): return _openbabel._OBResidueAtomIter_IsAromatic(*args)
def IsInRing(*args): return _openbabel._OBResidueAtomIter_IsInRing(*args)
def IsInRingSize(*args): return _openbabel._OBResidueAtomIter_IsInRingSize(*args)
def IsHeteroatom(*args): return _openbabel._OBResidueAtomIter_IsHeteroatom(*args)
def IsNotCorH(*args): return _openbabel._OBResidueAtomIter_IsNotCorH(*args)
def IsConnected(*args): return _openbabel._OBResidueAtomIter_IsConnected(*args)
def IsOneThree(*args): return _openbabel._OBResidueAtomIter_IsOneThree(*args)
def IsOneFour(*args): return _openbabel._OBResidueAtomIter_IsOneFour(*args)
def IsCarboxylOxygen(*args): return _openbabel._OBResidueAtomIter_IsCarboxylOxygen(*args)
def IsPhosphateOxygen(*args): return _openbabel._OBResidueAtomIter_IsPhosphateOxygen(*args)
def IsSulfateOxygen(*args): return _openbabel._OBResidueAtomIter_IsSulfateOxygen(*args)
def IsNitroOxygen(*args): return _openbabel._OBResidueAtomIter_IsNitroOxygen(*args)
def IsAmideNitrogen(*args): return _openbabel._OBResidueAtomIter_IsAmideNitrogen(*args)
def IsPolarHydrogen(*args): return _openbabel._OBResidueAtomIter_IsPolarHydrogen(*args)
def IsNonPolarHydrogen(*args): return _openbabel._OBResidueAtomIter_IsNonPolarHydrogen(*args)
def IsAromaticNOxide(*args): return _openbabel._OBResidueAtomIter_IsAromaticNOxide(*args)
def IsChiral(*args): return _openbabel._OBResidueAtomIter_IsChiral(*args)
def IsAxial(*args): return _openbabel._OBResidueAtomIter_IsAxial(*args)
def IsClockwise(*args): return _openbabel._OBResidueAtomIter_IsClockwise(*args)
def IsAntiClockwise(*args): return _openbabel._OBResidueAtomIter_IsAntiClockwise(*args)
def IsPositiveStereo(*args): return _openbabel._OBResidueAtomIter_IsPositiveStereo(*args)
def IsNegativeStereo(*args): return _openbabel._OBResidueAtomIter_IsNegativeStereo(*args)
def HasChiralitySpecified(*args): return _openbabel._OBResidueAtomIter_HasChiralitySpecified(*args)
def HasChiralVolume(*args): return _openbabel._OBResidueAtomIter_HasChiralVolume(*args)
def IsHbondAcceptor(*args): return _openbabel._OBResidueAtomIter_IsHbondAcceptor(*args)
def IsHbondDonor(*args): return _openbabel._OBResidueAtomIter_IsHbondDonor(*args)
def IsHbondDonorH(*args): return _openbabel._OBResidueAtomIter_IsHbondDonorH(*args)
def HasAlphaBetaUnsat(*args): return _openbabel._OBResidueAtomIter_HasAlphaBetaUnsat(*args)
def HasBondOfOrder(*args): return _openbabel._OBResidueAtomIter_HasBondOfOrder(*args)
def CountBondsOfOrder(*args): return _openbabel._OBResidueAtomIter_CountBondsOfOrder(*args)
def HasNonSingleBond(*args): return _openbabel._OBResidueAtomIter_HasNonSingleBond(*args)
def HasSingleBond(*args): return _openbabel._OBResidueAtomIter_HasSingleBond(*args)
def HasDoubleBond(*args): return _openbabel._OBResidueAtomIter_HasDoubleBond(*args)
def HasAromaticBond(*args): return _openbabel._OBResidueAtomIter_HasAromaticBond(*args)
def MatchesSMARTS(*args): return _openbabel._OBResidueAtomIter_MatchesSMARTS(*args)
def DoTransformations(*args): return _openbabel._OBResidueAtomIter_DoTransformations(*args)
def ClassDescription(*args): return _openbabel._OBResidueAtomIter_ClassDescription(*args)
def HasData(*args): return _openbabel._OBResidueAtomIter_HasData(*args)
def DeleteData(*args): return _openbabel._OBResidueAtomIter_DeleteData(*args)
def SetData(*args): return _openbabel._OBResidueAtomIter_SetData(*args)
def DataSize(*args): return _openbabel._OBResidueAtomIter_DataSize(*args)
def GetData(*args): return _openbabel._OBResidueAtomIter_GetData(*args)
def BeginData(*args): return _openbabel._OBResidueAtomIter_BeginData(*args)
def EndData(*args): return _openbabel._OBResidueAtomIter_EndData(*args)
_OBResidueAtomIter_swigregister = _openbabel._OBResidueAtomIter_swigregister
_OBResidueAtomIter_swigregister(_OBResidueAtomIter)
class _OBMolAngleIter(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel._OBMolAngleIter_swiginit(self,_openbabel.new__OBMolAngleIter(*args))
__swig_destroy__ = _openbabel.delete__OBMolAngleIter
__del__ = lambda self : None;
def good(*args): return _openbabel._OBMolAngleIter_good(*args)
def inc(*args): return _openbabel._OBMolAngleIter_inc(*args)
def __ref__(*args): return _openbabel._OBMolAngleIter___ref__(*args)
_OBMolAngleIter_swigregister = _openbabel._OBMolAngleIter_swigregister
_OBMolAngleIter_swigregister(_OBMolAngleIter)
class _OBMolTorsionIter(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel._OBMolTorsionIter_swiginit(self,_openbabel.new__OBMolTorsionIter(*args))
__swig_destroy__ = _openbabel.delete__OBMolTorsionIter
__del__ = lambda self : None;
def good(*args): return _openbabel._OBMolTorsionIter_good(*args)
def inc(*args): return _openbabel._OBMolTorsionIter_inc(*args)
def __ref__(*args): return _openbabel._OBMolTorsionIter___ref__(*args)
_OBMolTorsionIter_swigregister = _openbabel._OBMolTorsionIter_swigregister
_OBMolTorsionIter_swigregister(_OBMolTorsionIter)
class _OBMolPairIter(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel._OBMolPairIter_swiginit(self,_openbabel.new__OBMolPairIter(*args))
__swig_destroy__ = _openbabel.delete__OBMolPairIter
__del__ = lambda self : None;
def good(*args): return _openbabel._OBMolPairIter_good(*args)
def inc(*args): return _openbabel._OBMolPairIter_inc(*args)
def __ref__(*args): return _openbabel._OBMolPairIter___ref__(*args)
_OBMolPairIter_swigregister = _openbabel._OBMolPairIter_swigregister
_OBMolPairIter_swigregister(_OBMolPairIter)
class _OBMolRingIter(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel._OBMolRingIter_swiginit(self,_openbabel.new__OBMolRingIter(*args))
__swig_destroy__ = _openbabel.delete__OBMolRingIter
__del__ = lambda self : None;
def good(*args): return _openbabel._OBMolRingIter_good(*args)
def inc(*args): return _openbabel._OBMolRingIter_inc(*args)
def deref(*args): return _openbabel._OBMolRingIter_deref(*args)
def __ref__(*args): return _openbabel._OBMolRingIter___ref__(*args)
_path = _swig_property(_openbabel._OBMolRingIter__path_get, _openbabel._OBMolRingIter__path_set)
_pathset = _swig_property(_openbabel._OBMolRingIter__pathset_get, _openbabel._OBMolRingIter__pathset_set)
def Size(*args): return _openbabel._OBMolRingIter_Size(*args)
def PathSize(*args): return _openbabel._OBMolRingIter_PathSize(*args)
def IsAromatic(*args): return _openbabel._OBMolRingIter_IsAromatic(*args)
def IsMember(*args): return _openbabel._OBMolRingIter_IsMember(*args)
def IsInRing(*args): return _openbabel._OBMolRingIter_IsInRing(*args)
def SetParent(*args): return _openbabel._OBMolRingIter_SetParent(*args)
def GetParent(*args): return _openbabel._OBMolRingIter_GetParent(*args)
def findCenterAndNormal(*args): return _openbabel._OBMolRingIter_findCenterAndNormal(*args)
_OBMolRingIter_swigregister = _openbabel._OBMolRingIter_swigregister
_OBMolRingIter_swigregister(_OBMolRingIter)
class OBIter(object):
OBiterator = None # This is defined by the subclasses
def __init__(self, *params):
self.iter = self.OBiterator(*params)
self.finished = False
def __iter__(self):
return self
def next(self):
if not self.finished:
b = self.iter.deref()
self.iter.inc()
if not self.iter.good():
# There is nothing left to iterate over
self.finished = True
return b
else:
raise StopIteration
class OBAtomAtomIter(OBIter):
"""Iterator over the atoms attached to an atom."""
OBiterator = _OBAtomAtomIter
class OBAtomBondIter(OBIter):
"""Iterator over the bonds attached to an atom."""
OBiterator = _OBAtomBondIter
class OBMolAngleIter(OBIter):
"""Iterator over the angles in a molecule."""
OBiterator = _OBMolAngleIter
class OBMolAtomIter(OBIter):
"""Iterator over the atoms in a molecule."""
OBiterator = _OBMolAtomIter
class OBMolAtomBFSIter(OBIter):
"""Iterator over the atoms in a molecule in a breadth-first manner."""
OBiterator = _OBMolAtomBFSIter
class OBMolAtomDFSIter(OBIter):
"""Iterator over the atoms in a molecule in a depth-first manner."""
OBiterator = _OBMolAtomDFSIter
class OBMolBondIter(OBIter):
"""Iterator over the bonds in a molecule."""
OBiterator = _OBMolBondIter
class OBMolPairIter(OBIter):
"""Iterator over pairs of atoms in a molecule."""
OBiterator = _OBMolPairIter
class OBMolRingIter(OBIter):
"""Iterator over the rings in a molecule."""
OBiterator = _OBMolRingIter
class OBMolTorsionIter(OBIter):
"""Iterator over the torsion angles in a molecule."""
OBiterator = _OBMolTorsionIter
class OBResidueIter(OBIter):
"""Iterator over the residues in a molecule."""
OBiterator = _OBResidueIter
class OBResidueAtomIter(OBIter):
"""Iterator over the atoms in a residue."""
OBiterator = _OBResidueAtomIter
class doubleArray(object):
thisown = _swig_property(lambda x: x.this.own(), lambda x, v: x.this.own(v), doc='The membership flag')
__repr__ = _swig_repr
def __init__(self, *args):
_openbabel.doubleArray_swiginit(self,_openbabel.new_doubleArray(*args))
__swig_destroy__ = _openbabel.delete_doubleArray
__del__ = lambda self : None;
def __getitem__(*args): return _openbabel.doubleArray___getitem__(*args)
def __setitem__(*args): return _openbabel.doubleArray___setitem__(*args)
def cast(*args): return _openbabel.doubleArray_cast(*args)
frompointer = staticmethod(_openbabel.doubleArray_frompointer)
doubleArray_swigregister = _openbabel.doubleArray_swigregister
doubleArray_swigregister(doubleArray)
doubleArray_frompointer = _openbabel.doubleArray_frompointer
def double_array(mylist):
"""Create a C array of doubles from a list."""
c = doubleArray(len(mylist))
for i,v in enumerate(mylist):
c[i] = v
return c
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