Re: [Rdkit-discuss] GetBestRMS and the carboxylic acid

al match > lists, produce an extra copy and change the mapping of the carboxylate > atoms. If there is more than one 1 carboxylate, you'll need to do it for > each one, so for 1,4 benzene dioic acid you should end up with 8 mapping > lists. > Hope that helps > Dave > >

Re: [Rdkit-discuss] GetBestRMS and the carboxylic acid

Update, the explicit or not charge is not relevant. that just determines the behaviour of the AssignBondOrderstoTemplate. The behaviour is that GetBestRMS does not consider a carboxylate as symmetric. Can anyone suggest a workaround to treat as symmetric? *Kind Regards* Dr. Martin Watson VP

[Rdkit-discuss] GetBestRMS and the carboxylic acid

emoveHs(molh) mol = AllChem.AssignBondOrdersFromTemplate(mol1, mol) rms = AllChem.GetBestRMS(mol1, mol) print(rms) *Thanks* Dr. Martin Watson -- Confidentiality Notice:  This email and any attachments may be confidential and protected by legal privilege. If you are not the intended recipient, be aware