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 2020年8月9日(日) 21:17 Raghuram Srinivas <raghuram.srini...@gmail.com>: > 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 SMILES string. > > Thanks > Raghu Srinivas > > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss >
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