#!/usr/bin/perl use Chemistry::OpenBabel; my $obMol = new Chemistry::OpenBabel::OBMol; $obMol->NewAtom(); $numAtoms = $obMol->NumAtoms(); # now 1 atom $obMol->NewAtom(); $obMol->AddBond(1, 2, 1); $numBonds = $obMol->NumBonds(); # now 1 bond $obMol->Clear(); my $obConversion = new Chemistry::OpenBabel::OBConversion; $obConversion->SetInAndOutFormats("smi", "mdl"); $obConversion->ReadString($obMol, "C1=CC=CS1"); $numAtoms = $obMol->NumAtoms(); # now 5 atoms $obMol->AddHydrogens(); $numAtoms = $obMol->NumAtoms(); # now 9 atoms my $outMDL = $obConversion->WriteString($obMol);