Hi, Supposing I have identified a substructure as a SMARTS string, e.g.
[#6](:,-[#6]:,-[#6](-[#6]):,-[#6]-[#6](:[#6]:[#7]):[#6]:[#6]):,-[#6]:,-[#6] - In general, this may have wild card atoms. How would I find the molecular weight (fraction) of that substructure within a compounds expressed as a SMILES string, e.g.: CC(=O)O[C@H]1CC[C@@]2(C)C(=CCC3C4CC=C(c5cccnc5)[C@@]4(C)CCC32)C1 I may or may not wish to count multiple hits in one target. Cheers, Steve.
------------------------------------------------------------------------------
_______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
