Hi Hongbin,
Thanks for that. It helped me track down part of the solution using
rdkit.Chem.rdRGroupDecomposition.RGroupDecomposition
See https://gist.github.com/tdudgeon/d29dea62540b4eb017d68250bca5d38f
But I'm still not quite there. I have a SMARTS but I want a real SMILES
(see bottom of
Hi Tim,
Greg posted a gist on how to generate R-group matrices shortly before.
https://sourceforge.net/p/rdkit/mailman/message/36744886/
Does it help?
Hongbin Yang
发件人: Tim Dudgeon
发送时间: 2019年8月26日 21:08
收件人: rdkit-discuss@lists.sourceforge.net
主题: [Rdkit-discuss] Generating R-group
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