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Is it possible to calculate the PMI of the compounds?

Open YojanaGadiya opened this issue 1 year ago • 0 comments

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

YojanaGadiya avatar Nov 23 '22 11:11 YojanaGadiya