simonboothroyd / nagl Goto Github PK
View Code? Open in Web Editor NEWA playground for applying graph convolutional networks to molecules.
License: Other
A playground for applying graph convolutional networks to molecules.
License: Other
I'm curious what the source of values like these?
nagl/nagl/tests/nn/test_process.py
Lines 53 to 57 in a4b9467
I'm used to electronegative values on the order of 1, for example.
openff-utilities recently changed the name of an exception from MissingOptionalDependency
to MissingOptionalDependencyError
which means nagl needs to be updated to work with the newest release.
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