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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