Issues · openforcefield/openff-benchmark · GitHub

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Mamba solves pull in a bad HDF5/h5py combination

#105

· j-wags opened

on Mar 7, 2022

failing rdMolAlign.GetBestRMS in analysis

#103

· ldamore opened

on Feb 14, 2022

Don't check for connectivity rearrangements after MM optimizations

#98

· j-wags opened

on Aug 4, 2021

Have coverage report identify parameters by SMIRKS instead of parameter ID

#97

· j-wags opened

on Aug 4, 2021

Wrap calls to individual components in analyses in `try...except`; add `error_mols` mechanism for reporting problem cases

#90

· dotsdl opened

on Jun 29, 2021

Refactor `openff-benchmark optimize execute` to loop through molecules, then specs

#89

· dotsdl opened

on Jun 17, 2021

Post season 1 refactor: one vision

#88

· dotsdl opened

on Jun 14, 2021

General-purpose coverage analyzer for OpenFF, GAFF, others

#87

· dotsdl opened

on Jun 14, 2021

Ensure that stereochemistry of RDKit-generated conformers preserves stereochemistry of double bonds in macrocycles

#83

· j-wags opened

on May 26, 2021

`openff-benchmark optimize export` is very slow; should be parallelized

#79

· dotsdl opened

on May 15, 2021

Implicit hydrogen molecules

#78

· jthorton opened

on May 14, 2021

Add "canary" tests for eg. geometry optimization against manually-calculated results

#76

· j-wags opened

on Apr 29, 2021