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Is it possible to calculate the PMI of the compounds? #71

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YojanaGadiya opened this issue Nov 23, 2022 · 0 comments
Open

Is it possible to calculate the PMI of the compounds? #71

YojanaGadiya opened this issue Nov 23, 2022 · 0 comments

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@YojanaGadiya
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Dear team,

I am trying to calculate the principal moment of inertia (PMI) of a compound in PubChem. Is there a way to get this property directly from the script? If not, can you point me on how I can get the 3D conformer of the molecule that can be plugged into RDKit for further use with this - https://www.rdkit.org/docs/source/rdkit.Chem.Descriptors3D.html?

Thank you

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