Hi there, I'm trying to filter a compound list by PAINS filter. With SMARTS query 'c1:c:c(:c:c:c:1-[#8]-[#6&X4])-[#7;$([#7&!H0]-[#6&X4]),$([#7](-[#6&X4])-[#6&X4])]'
KNIME can identify the following SMILES as a match 'N2C(C1(CCCC1)Cc3c2cc(c(c3)OC)OC)CC=C' But I can't identify the same SMILES with RDkit 2019.9.3. I guess the difference is aromaticity mismatch. Could you help? Best regards Zhenting _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
