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