Hi everyone, I'm looking for a way to categorize different types of carbocations (primary, secondary and tertiary) using RDKit. my input is a smile string, and each smile has a formal charge of +1 (only one carbon is charged), so my goal is categorizing the carbocations to groups according to their type.
I tried using GetDegree and GetExplicitValence, but I couldn't figure out how to use them For example: C=C1C=C2[C@H](CC1)[C@@H](C)CC[C@@H]2[C@@H](C)CC[CH+]C(C)C This smile is a secondary carbocation. how can RDKit get this information for me? thanks a lot! Shani
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
