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A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conformer generation, and geometry relaxation.
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73
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Add conformer RMSD docs and fix MMFF benchmark build after API change (#126)
330e6e3View on GitHubAdd forcefield constraints. Generic but right now just applied to MMFF (#122)
a0abf2bView on GitHubAdd BatchedForcefield Abstraction and pipe through the minimizer (#116)
3b311c8View on GitHubConsolidate benchmark timing wrappers into shared utility (#118)
e96a1f9View on GitHubUpdate CHANGELOG.md with 0.3.0 and 0.4.0 release notes (#115)
44394f9View on GitHubAdd GPU-accelerated conformer RMSD matrix computation (#105)
f5b7a7bView on GitHubFix empty results in uniquify if all results were unique to start with (#113)
99469e4View on GitHubMerge pull request #107 from evasnow1992/evax/mmff_invalid_property
5ccbd2bView on GitHub