Re: [Rdkit-discuss] reactions with benzene rings

2022-09-23 Thread Ivan Tubert-Brohman
Hi Fernando, What happens is that atoms on the left hand side of the reaction template get deleted unless they have mapping numbers (and everything else they were attached to that becomes unreachable from the mapped atoms is gone as well). Atoms on the right hand side without mapping numbers are

[Rdkit-discuss] reactions with benzene rings

2022-09-23 Thread Fernando Schimidt
Hello guys! I'm trying to understand the applications of chemical reactions using RDKit and the SMARTS concepts. I am testing, as an example, oxidation of aromatic rings: rxn = AllChem.ReactionFromSmarts( '[#6:1]-[#8:2]-[c:3]1c1>>[#8:2]-[c:3]1-cc-cc-c1') If I understand correctly, the