Hi!

what should be the best procedure to determine molecular point group from CSD data?

I currently proceed as follow:

my_molecule.remove_hydrogens()
pg=MolecularDescriptors.point_group_analysis(my_molecule)

Nevertheless, I feelit is not the best procedure because the point group of a lot of molecules is uncorrectly determined (a lot of them fall in C1). I guess it is due to coordinates of molecules in the solid state. How to add some tolerance on these coordinates? 

Best Regards, 

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