Closed badisa closed 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.
25% of the cost of this is the match_smirks
method: https://github.com/proteneer/timemachine/blob/master/timemachine/ff/handlers/utils.py#L35
verify_chiral_consistency_of_core
withsmirnoff_1_1_0_sc.py
as shown in https://gist.github.com/badisa/466f73d6045f16454c16239c2bb11096