mol.GetSubstructMatches(Chem.MolFromSmarts(‘[*]=[*]’)) Should find all double bonds between non-aromatic atoms. If you want to include those Chem.Kekulize(mol) first.
On 8 Dec 2020, at 15.01, José Emilio Sánchez Aparicio <joseemilio.sanc...@uab.cat<mailto:joseemilio.sanc...@uab.cat>> wrote: Dear all, I need to find how many bonds of a certain type are in a molecule. For example, for DOUBLE bonds, I would do: bond_number = 0 for bond in mol.GetBonds(): if bond.GetType() == Chem.BondType.DOUBLE: bond_number += 1 However, searching for faster manners to do this, I found "rdqueries". For example, to find how many atoms of Carbon there are in a molecule, you could do: q = rdqueries.AtomNumEqualsQueryAtom(6) carbon_number = len(mol.GetAtomsMatchingQuery(q)) I'm wondering if some of you know the equivalent in "rdqueries" to find the number of bonds that match a type. Many thanks in advance. Best, José-Emilio Sánchez _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net<mailto:Rdkit-discuss@lists.sourceforge.net> https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.sourceforge.net%2Flists%2Flistinfo%2Frdkit-discuss&data=04%7C01%7Cjhjensen%40chem.ku.dk%7C5d1853f4894b40f5fb5408d89b977bec%7Ca3927f91cda14696af898c9f1ceffa91%7C0%7C1%7C637430422820009115%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C2000&sdata=A3DQM8k0SifBs7KL2F6zsqS981i1sfewrtBD4%2FdYIy8%3D&reserved=0
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