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Empty molecule has non-zero LabuteASA #2948

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jasondbiggs opened this issue Feb 10, 2020 · 3 comments
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Empty molecule has non-zero LabuteASA #2948

jasondbiggs opened this issue Feb 10, 2020 · 3 comments
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@greglandrum
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2019_09_4

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@jasondbiggs
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It probably doesn't matter what property values are returned for empty molecules, but it struck me as odd:

Chem.rdMolDescriptors.CalcLabuteASA(Chem.Mol())

1.3684777599037141

Seems to come from here, https://github.com/rdkit/rdkit-orig/blob/master/Code/GraphMol/Descriptors/MolSurf.cpp#L76-L78
@bp-kelley
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Hah! That is a pretty funny result. Good sleuthing!

@greglandrum greglandrum added this to the 2019_09_4 milestone Feb 11, 2020
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Yeah, nice catch and thanks for pointing out exactly where the problem is!

@greglandrum greglandrum self-assigned this Feb 11, 2020
greglandrum added a commit to greglandrum/rdkit that referenced this issue Feb 11, 2020
@greglandrum
Fixes rdkit#2948
2b5674a
@jasondbiggs
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@greglandrum thanks for the quick fix. Our QA found this one ("A QA engineer walks into a bar ...").

bp-kelley pushed a commit that referenced this issue Feb 19, 2020
@greglandrum
Fixes #2948 (#2950)
41d1f76
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