[Rdkit-discuss] Delete several Atoms

[Changge Ji]

Dear all,

Is there an easy way to delete several atoms in a molecule according to an index list ?

RWMol RemoveAtom() can only delete one atom each time.
And after that, the index changed.

Many Thanks.

Best,
Changge


Changge Ji

[Brian Kelley]

Yes, go backwards through the index list.

for index in sorted(indices, reverse=True):
mol.RemoveAtom(index)

Indices are only changed if they are higher than the removed index.
----
Brian Kelley

Post by Changge Ji
Dear all,
Is there an easy way to delete several atoms in a molecule according to an index list ?
RWMol RemoveAtom() can only delete one atom each time.
And after that, the index changed.
Many Thanks.
Best,
Changge
Changge Ji
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