Re: [Rdkit-discuss] Markush Enumeration.
On 21/02/2020 22:45, Paolo Tosco wrote: 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? Maybe this will help: https://practicalcheminformatics.blogspot.com/2018/05/free-wilson-analysis.html Interesting blog by the way, with working code. Regards, F. I am a new user of RDkit. Thanks in anticipation ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
Re: [Rdkit-discuss] Markush Enumeration.
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 Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ___ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
[Rdkit-discuss] Markush Enumeration.
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 Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
