No worries :) I planned to do Chem.FindAtomEnvironmentOfRadiusN() and
Chem.PathToSubMol() in RDKit, but the function you've suggested is also
feasible.
@Geoff - the smiles fragment does not perserve any bond information from
what I've tested so far.
----
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
2017-06-19 17:12 GMT+02:00 Andrew Dalke <da...@dalkescientific.com>:
> Me:
> > Perhaps you want Chem.MolFragmentToSmiles(mol, atomsToUse=idxs)?
> >
> > http://www.rdkit.org/docs-beta/api/rdkit.Chem.rdmolfiles-module.html#
> MolFragmentToSmiles
>
> Err, umm, *blush*. Forgot which list I was reading.
>
> [Andrew! It says it right in the subject line! :]
>
> Andrew
> da...@dalkescientific.com
>
>
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