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 representation I have a set of molecules that share a common scaffold and differ by substitution at a small number of sites (typically one or two). I'd like to generate a generic R-group molecule that summarises the molecules (e.g. showing the scaffold with the sites of substitution as R1, R2 etc.). Finding the MCS of such a set of molecules with RDKit seems straight forward, but the output of that is a SMARTS expression for the MCS. Does anyone have any examples (or hints) of using this to generate a R-group representation? Tim _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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