Hi,
there is a possibility to retrieveprincipal moments of inertia which
are eigenvalues of an inertia tensor. I would be interested to retrieve
also eigenvectors of a tensor. However it seems that it is not
accessible from Python. I found computePrincipalAxesAndMoments in
MolTransforms.cpp
(https://github.com/rdkit/rdkit/blob/6655a694f516d9dc30da835c26c70450e1e06fb2/Code/GraphMol/MolTransforms/MolTransforms.cpp#L149)
which returns what I want but how to access it? Is it possible to do in
an easy way or in a hard way at least?
# get principal moment of inertia
m = Chem.MolFromSmiles('F[C@@H](Cl)Br')
m = Chem.AddHs(m)
AllChem.EmbedMolecule(m)
AllChem.MMFFOptimizeMolecule(m, confId=0)
Descriptors3D.PMI1(m, 0)
Pavel.
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