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2 Commits

Author SHA1 Message Date
Kevin Boyd
bbee5fedb0 Fix bug in inversion term for UFF, add finite difference checker. (#9228) 
* Fix copyright

* Address review comments

Removed finite diff from RDKit headers

Used explicit coordinates
 2026-04-23 06:21:42 +02:00
nmaeder
a45d4d9857 New contribs for DG (#7711) 
* add angles and distances

* add Inversions

* add torsiona angle contribs

* use new contribs in test

* use new inversion and torsion contribs in dg

* use new distance contribs in dg

* use new angle constraints in dg

* use new constraints in FF tests

* update docstrings

* remove unused import

* include new contribs

* cleanup includes

* make changes requested by @greglandrum

* use std::move instead of release
 2024-08-21 06:06:58 +02:00