Hi,
I'm needing to extract the biggest fragment from a molecule (e.g.
exclude salts) and then perform an operation on the biggest. To do this
I'm using ConnectivityChecker.
IMoleculeSet fragments =
ConnectivityChecker.partitionIntoMolecules(iAtomContainer);
But I need to be able to map the atom numbers in the fragment back to
the atom numbers in the original. Is there an easy way to achieve this?
(note, I'm having to use the 1.4 API for this).
Tim
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