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charge_from_molecules
silently ignores isomorphic molecules in list, only using the first entry
#1058
Comments
That doesn't seem good! SMIRNOFF doesn't help in this case:
so I'm going to decide we're on our own in deciding how this behavior should work. Simple ideas first - forbid isomorphic molecules from appearing in this list multiple times? This would be straightforward to implement, just de-duplicating everything into a set using a key that would collide isomorphic molecules. |
Raising an error and saying "nope don't do this" sounds like the right solution to me! |
Description
Passing two isomorphic Molecules with different partial charges to
from_smirnoff
'scharge_from_molecules
flag will lead to partial charges only being assigned from the first Molecule.Reproduction
Output
Software versions
Interchange v0.3.29
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