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Published 20 hours ago • verified publisher icon xiaoruiDong

Witness atom iteration very slow with mol.GetAtoms

Open xiaoruiDong opened this issue 1 year ago • 0 comments

Similar to https://github.com/rdkit/rdkit/issues/6208. About 3 - 20x slower according to their benchmark.

This will be fixed in 2023.09 version of RDKit. Using the [mol.GetAtomWithIdx(i) for i in range(mol.GetNumAtoms)] as a replacement for now.

xiaoruiDong avatar Sep 15 '23 04:09 xiaoruiDong