Hi Toby, Looking at the paper and the Crippen.txt file I would say you are right. I am not an expert for optimized SMARTS but I would guess by just leaving the "A" out of the definition the SMARTS should be ok.
Cheers Nik -----Original Message----- From: Toby Wright [mailto:toby.wri...@inhibox.com] Sent: Friday, November 04, 2011 1:55 PM To: rdkit-discuss@lists.sourceforge.net Subject: [Rdkit-discuss] Minor bug in Data/Crippen.txt 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 ------------------------------------------------------------------------------ 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
