Add logic to conformer deduplication to catch mirror-image conformers - Githubissues

openforcefield / openff-benchmark

Comparison benchmarks between public force fields and Open Force Field Initiative force fields

MIT License

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Add logic to conformer deduplication to catch mirror-image conformers #61

Open j-wags opened 3 years ago

j-wags commented 3 years ago

Description

Addresses #57

I'm going to add the QM output deduplication as a separate PR, to keep things reviewable.

Todos

[x] Add logic to RMS deduplication to test mirror images of all conformers when no stereocenters are present
[x] Add tests involving mirror-image conformers of phenylpyridine with central bond rotated +- 30 degrees
- [x] Test deduplication logic in validate_and_assign

Status

[x] Ready for review