Re: [Rdkit-discuss] How to fragment a molecule as in Morgan fingerprints?

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

Hi Thomas,

The docs explain how to both get the molecule fragments and generate images:
https://www.rdkit.org/docs/GettingStartedInPython.html#explaining-bits-from-morgan-fingerprints

Best,
-greg


On Sat, Apr 13, 2019 at 7:22 PM Thomas Evangelidis <te...@gm...>
wrote:

> Dear RDKitters,
>
> Is there a way to fragment a molecule by a given radius, as done by the
> ECFP (aka circular, Morgan) fingerprint function
> AllChem.GetMorganFingerprintAsBitVect(mol, radius=radius, nBits=nBits). I
> want to visualize the fragments that ECFP fingerprint generates for a set
> of molecules.
>
> Thanks in advance.
> Thomas
>
>
> --
>
> ======================================================================
>
> Dr Thomas Evangelidis
>
> Research Scientist
>
> IOCB - Institute of Organic Chemistry and Biochemistry of the Czech
> Academy of Sciences <https://www.uochb.cz/web/structure/31.html?lang=en>
> Prague, Czech Republic
>   &
> CEITEC - Central European Institute of Technology <https://www.ceitec.eu/>
> Brno, Czech Republic
>
> email: te...@gm...
>
> website: https://sites.google.com/site/thomasevangelidishomepage/
>
>
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