Re: [Rdkit-discuss] Markush Enumeration.

2020-02-24 Thread Francois Berenger
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,

Re: [Rdkit-discuss] Markush Enumeration.

2020-02-21 Thread Paolo Tosco
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

[Rdkit-discuss] Markush Enumeration.

2020-02-21 Thread Jitender Verma
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