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I noticed recently that the definition of molecular eccentricity as described in the python documentation (i.e. https://www.rdkit.org/docs/source/rdkit.Chem.Descriptors3D.html) shows the denominator as pm3**2 when it should be simply pm3 (per the reference cited there).
I've verified that the code itself (RDKit::Descriptors::eccentricity) has the correct definition so there's no actual bug in the code.
I'll submit a pull request for fixing the python docs.
The text was updated successfully, but these errors were encountered:
I noticed recently that the definition of molecular eccentricity as described in the python documentation (i.e. https://www.rdkit.org/docs/source/rdkit.Chem.Descriptors3D.html) shows the denominator as
pm3**2
when it should be simplypm3
(per the reference cited there).I've verified that the code itself (
RDKit::Descriptors::eccentricity
) has the correct definition so there's no actual bug in the code.I'll submit a pull request for fixing the python docs.
The text was updated successfully, but these errors were encountered: