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schrodinger / coordgenlibs

Schrodinger-developed 2D Coordinate Generation
BSD 3-Clause "New" or "Revised" License
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Fixes #106 #107

Closed greglandrum closed 2 years ago

greglandrum commented 2 years ago

This fixes the problem on the RDKit side and doesn't break test_coordgen for me.

d-b-w commented 2 years ago

It looks like this error happens if some atoms in the molecule have NaN coordinates. There are other parts of coordgen that can recover from NaN coordinates on atoms, but apparently not here.

I think a local solution in this function is reasonable.

d-b-w commented 2 years ago

wait - did you get real coordinates out of coordgen for this molecule?

greglandrum commented 2 years ago

wait - did you get real coordinates out of coordgen for this molecule?

heh, no. I didn't check the coords, just that things weren't seg faulting. Should I go ahead and file an issue that coordgen generates all NaNs for this molecule ?

d-b-w commented 2 years ago

yeah, that would be great