Sorry for spamming the list. This is the correct version: from rdkit import Chem from rdkit.Chem import AllChem mol = Chem.MolFromSmiles('CCCC') mol=Chem.AddHs(mol) AllChem.EmbedMolecule(mol) AllChem.UFFOptimizeMolecule(mol) conf = mol.GetConformer() natom=mol.GetNumAtoms() conf=mol.GetConformer() minimum=1e100 for i in range(0, natom-1): for j in range(i+1,natom): if mol.GetBondBetweenAtoms(i,j)==None: dist=rdMolTransforms.GetBondLength(conf,i,j) if dist<minimum: minimum=dist print(minimum)
Best wishes, Michal ------------------------------------------------------------------------------ Sponsored by Intel(R) XDK Develop, test and display web and hybrid apps with a single code base. Download it for free now! http://pubads.g.doubleclick.net/gampad/clk?id=111408631&iu=/4140/ostg.clktrk _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss