proteneer / timemachine

Differentiate all the things!
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Adds verify_chiral_consistency_of_core to verify cores quickly #1315

Closed badisa closed 2 months ago

badisa commented 2 months ago
badisa commented 2 months ago

This still only makes it about as fast as atom mapping, so may not be fast enough. Potentially removing chiral bonds could make it faster, but not sure that would make much of a difference.

badisa commented 2 months ago

25% of the cost of this is the match_smirks method: https://github.com/proteneer/timemachine/blob/master/timemachine/ff/handlers/utils.py#L35