Hi JP,
I think smol = Chem.PathToSubmol(mol, path), where path is a list of
indices, will do what you want.
Best,
Christos
Christos Kannas
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On 16 April 2014 16:44, JP <[email protected]> wrote:
>
> Hi there RDKitters,
>
> This is probably an easy one, but I cannot find anything in the docs or
> the mailing list.
>
> I have a tuple of atom Ids (e.g. 21,22,24,26,27) and a mol and I would
> like to extract the substructure (molecule) which matches those indices.
> Note that in my case this will be a connected subgraph of the molecule (no
> fragmentation).
>
> This is pretty much the opposite of GetSubstruct family of methods which
> give Mol -> Indices. I want Indices -> Mol.
>
> Is there a convenience method to do this?
>
> -
> Jean-Paul Ebejer
> Early Stage Researcher
>
>
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