Hi, Useful code for generating the SMARTS for a Morgan bit (originally written by Nadine Schneider) was part of a recent RDKit blog post. Look at input [20] here: http://rdkit.blogspot.ch/2016/02/morgan-fingerprint-bit-statistics.html You can grab the notebook itself here: https://github.com/greglandrum/rdkit_blog/blob/4a939401fe5a7f0842fa59f3061510f1a4d4aa4e/notebooks/Looking%20at%20Morgan%20bit%20counts.ipynb
Best, -greg On Sun, Mar 6, 2016 at 2:40 AM, Naeem Attari <[email protected]> wrote: > Hi, > > I was wondering if there is any way to get the substructure for the bits > of Morgan fingerprint as follows > [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 > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > >
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