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CalcTPSA() doesn't use options when caching #5941

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greglandrum opened this issue Jan 6, 2023 Discussed in #5925 · 0 comments

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greglandrum commented Jan 6, 2023 •

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The name of the cached property doesn't change with the value of includeSandP, so this happens:

In [3]: mol = Chem.MolFromSmiles('OC(=O)P(=O)(O)O')

In [4]: print(Descriptors.TPSA(mol,includeSandP=True))
104.64000000000001

In [5]: print(Descriptors.TPSA(mol,includeSandP=False))
104.64000000000001

In [7]: print(Descriptors.TPSA(mol,force=True,includeSandP=False))
94.83

Discussed in #5925

The text was updated successfully, but these errors were encountered:

greglandrum added the bug label

greglandrum added this to the 2022_09_4 milestone

greglandrum added a commit to greglandrum/rdkit that referenced this issue


          Fixes rdkit#5941

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bp-kelley closed this as completed in

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greglandrum added a commit that referenced this issue


          Fixes #5941 (#5942)

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