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
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