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timemachine
Differentiate all the things!
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Minor improvements to optimize_coordinates
#1336
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badisa
closed
1 month ago
badisa
commented
1 month ago
Minor performance improvements, only look at protein/ligand (1/3 of the atoms in some systems, though don't think this makes much if any difference)
Clean up some type hints
Clean up docstrings
Adds a test for the failure