Re: [Rdkit-discuss] Manganese ion as a radical?

Hi Lukas, Sorry for the slow reply on this one. The algorithm the RDKit uses to assign the number of radical electrons to an atom is really only useful for main-group elements. As you can see, it generates results that don't make much sense for transition metals. I guess a more sensible approach

Re: [Rdkit-discuss] Num .Of Benzene rings and Substitents

Dear Raghu, Hello, How about using GetSubstructMatches method to get query structures? Here is an example to detect phenyl rings and count matches. https://gist.github.com/iwatobipen/7e922c761a0326493a5115fb615badf5 And also I think IFG code in Contrib seems useful for you. Kind regards, Taka

[Rdkit-discuss] Num .Of Benzene rings and Substitents

Hello i am working on some cross domain applications of my original NLP based models and new to this domain. I was wondering if there are any utility functions to calculate the number of benzene rings (–Ph) and (ii) the total number of small group substituents from the RDKIT library from a given