François Bérenger
François Bérenger
Is it here: rdkit/Chem/PeriodicTable.py I don't know because a comment in this Python file suggests that it is out of data (should this file be removed then?).
Thanks for the info, I will look into it.
Now comes the delicate question: where should we take the radii reference values from? Maybe from MMFF94, since that is one of the FF implemented in rdkit?
Can this issue be assigned to me?
Good idea.
The Blue Obelisk Data Repository has no VdW radii for those: Ds Rg Cn Uut Uup Fl Uus Uuo
Ok, done. Note that atomic number 113 appears two times in the very long string I updated.
@marcabrus maybe this should be a separate issue: you want that P_VSA uses specific VdW radii from the corresponding publication
@diogomart those values come from the blue obelisk project. You can double check. If there is indeed a problem, maybe they would first have to update this radius value. Then,...
This issue should be closed. The current values come from the blue obelisk project.