Re: [Rdkit-discuss] Markush Enumeration.
Open-Source Cheminformatics and Machine Learning
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From: Paolo T. <pao...@gm...> - 2020-02-21 13:45:21
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Hi Jitender, you could do that quite easily using reaction SMARTS; see for example this thread: https://sourceforge.net/p/rdkit/mailman/message/35730514/ You could selectively replace a specific R attachment point by isotopically labeling it. Cheers, p. On 21/02/2020 09:55, Jitender Verma wrote: > Dear RDkit users, > > I have a Markush structure with attachment points as R1, R2, and so > on. How can I use RDkit to enumerate all the structures using specific > R-groups from a database or library I have? > > I am a new user of RDkit. > > Thanks in anticipation > > > > _______________________________________________ > Rdkit-discuss mailing list > Rdk...@li... > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss |