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Witness atom iteration very slow with mol.GetAtoms #69

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xiaoruiDong opened this issue Sep 15, 2023 · 0 comments
Open

Witness atom iteration very slow with mol.GetAtoms #69

xiaoruiDong opened this issue Sep 15, 2023 · 0 comments
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bugs or issue in dependencies

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@xiaoruiDong
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Similar to rdkit/rdkit#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.
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