Re: [Rdkit-discuss] getting substructure for Morgan fingerprint bit

[Greg L. <gre...@gm...>]

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 <nae...@gm...> 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/
>
>
>
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