He might want the hydrogen counts specified to block unwanted substitutions?
Dave > On 6 Mar 2016, at 03:38, Peter S. Shenkin <shen...@gmail.com> wrote: > > Just curious here.... > > Since every SMILES is a valid SMARTS, > How do you want the SMARTS to differ from the SMARTS the SMILES already is? > What would be the advantage if you could do so? > Thanks, > -P. > >> On Sat, Mar 5, 2016 at 8:40 PM, Naeem Attari <naeemraz...@gmail.com> wrote: >> Hi, >> >> I was wondering if there is any way to get the substructure for the bits of >> Morgan fingerprint as follows >> <substr.png> >> [dx.doi.org/10.1021/ci2001583 |J. Chem. Inf. Model. 2011, 51, 1447–1456] >> >> though I am able to get the smiles for the bits by Chem.MolFragmentToSmiles, >> i think it would be more informative/specific to have smart for the bit >> >> >> Kind Regards >> Shaikh Naeem Attari >> Ph.D. Candidate, Department of Pharmacoinformatics >> National Institute of Pharmaceutical Education and Research (NIPER) >> S.A.S. Nagar, India. +91 7814727792 >> in.linkedin.com/in/naeemraza25/ >> >> >> ------------------------------------------------------------------------------ >> >> _______________________________________________ >> Rdkit-discuss mailing list >> Rdkit-discuss@lists.sourceforge.net >> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > > ------------------------------------------------------------------------------ > _______________________________________________ > Rdkit-discuss mailing list > Rdkit-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
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