Hi, On line 11 of the file Data/Crippen.txt the label says "C2" but the SMARTS expression, "log p" and MR values are as expected for case "C3" from Wildman&Crippen '99, which suggests that the thing wrong is simply the label.
I also have a question that might be a bit foolish as I'm not an accomplished chemist, but does the SMARTS for O11 deal correctly when the Oxygen in question is bonded to aromatic atoms? If I understand correctly it should match either aromatic or aliphatic elements (apart from the Carbon), but the SMARTS as written will only match in the aliphatic case. Yours, Toby Wright -- inhibOx ------------------------------------------------------------------------------ RSA(R) Conference 2012 Save $700 by Nov 18 Register now http://p.sf.net/sfu/rsa-sfdev2dev1 _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
