openforcefield openff-benchmark issues

openforcefield / openff-benchmark

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

MIT License

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issues

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Mamba solves pull in a bad HDF5/h5py combination

#105 j-wags opened 2 years ago
1
Added additional pins to fix broken tests for season-1

#104 dotsdl closed 2 years ago
1
failing rdMolAlign.GetBestRMS in analysis

#103 ldamore opened 2 years ago
2
Fix issue #101

#102 dfhahn closed 2 years ago
0
Swope analysis fails when running over a dataset containing molecules with multiple 3 letter company codes

#101 ldamore closed 2 years ago
1
Added try-excepts to all uses of rdMolAlign.GetBestRMS in analysis

#100 dotsdl closed 2 years ago
3
Update prod envs for 2021.08.04.0 release

#99 j-wags closed 2 years ago
0
Don't check for connectivity rearrangements after MM optimizations

#98 j-wags opened 2 years ago
0
Have coverage report identify parameters by SMIRKS instead of parameter ID

#97 j-wags opened 2 years ago
0
Season 1 : Sage RC-2

#96 dotsdl closed 2 years ago
2
Code refact and merge of old and new analyses

#95 ldamore closed 2 years ago
1
Added try-except for rdMolAlign call, NaN injection on failure with message.

#94 dotsdl closed 2 years ago
3
added intersection to draw.py, skipped QM-to-QM comparison on analysis.py

#93 ldamore closed 2 years ago
2
Season 1 sage rc

#92 j-wags closed 2 years ago
1
Add comments in code and small adaptions.

#91 dfhahn closed 2 years ago
0
Wrap calls to individual components in analyses in `try...except`; add `error_mols` mechanism for reporting problem cases

#90 dotsdl opened 3 years ago
0
Refactor `openff-benchmark optimize execute` to loop through molecules, then specs

#89 dotsdl opened 3 years ago
1
Post season 1 refactor: one vision

#88 dotsdl opened 3 years ago
0
General-purpose coverage analyzer for OpenFF, GAFF, others

#87 dotsdl opened 3 years ago
1
New analysis

#86 ldamore closed 2 years ago
3
New analysis

#85 ldamore closed 3 years ago
1
[season 1] Schrodinger optimizations

#84 j-wags closed 2 years ago
2
Ensure that stereochemistry of RDKit-generated conformers preserves stereochemistry of double bonds in macrocycles

#83 j-wags opened 3 years ago
0
Added multiprocessing option to server export, bz2 compression to JSON exports

#82 dotsdl closed 2 years ago
2
Changed imports: openforcefield -> openff.toolkit

#81 dotsdl closed 3 years ago
3
Removed defaults for subcommands with `multiple` keyword

#80 dotsdl closed 3 years ago
3
`openff-benchmark optimize export` is very slow; should be parallelized

#79 dotsdl opened 3 years ago
0
Implicit hydrogen molecules

#78 jthorton opened 3 years ago
0
[WIP] Benchmarking component changes to accommodate reproduction of Lim results

#77 dotsdl opened 3 years ago
0
Add "canary" tests for eg. geometry optimization against manually-calculated results

#76 j-wags opened 3 years ago
0
Smarts filter

#75 jthorton closed 3 years ago
1
Coverage fix

#74 jthorton closed 3 years ago
1
Analysis: Remove b3lyp comparison against itself.

#73 dfhahn closed 2 years ago
1
[DNM] Schrodinger command tree installer

#72 j-wags opened 3 years ago
1
Include relative energies per method in analysis output

#71 dfhahn opened 3 years ago
0
Speed up `analysis match-minima`

#70 dfhahn opened 3 years ago
1
[WIP] `openff-benchmark torsiondrive execute-single`

#69 dotsdl opened 3 years ago
6
Added `openff-benchmark optimize create-submittable`

#68 dotsdl closed 3 years ago
1
Make Boron-containing molecules fail out of workflow in coverage report

#67 j-wags closed 3 years ago
3
Prod envs now use openforcefield 0.8.4

#66 dotsdl closed 3 years ago
7
[WIP] Detect proton transfer and add error handling logic to QM export

#65 j-wags closed 3 years ago
6
Added CLI tests for `openff-benchmark optimize` subcommands

#64 dotsdl closed 3 years ago
1
Incorporation of Schrodinger optimization

#63 dfhahn closed 3 years ago
6
[WIP] Add error route for molecules in optimize export

#62 j-wags closed 3 years ago
2
Add logic to conformer deduplication to catch mirror-image conformers

#61 j-wags opened 3 years ago
0
Add heuristic check for connectivity changes in molecules post-QM

#60 dotsdl closed 3 years ago
2
Allow undefined stereochemistry on molecule export

#59 jthorton closed 3 years ago
2
Molecule export fails for unspecified stereochemistry

#58 jthorton closed 3 years ago
1
Include mirror-image checking in RMS calcs for conformer deduplication

#57 j-wags opened 3 years ago
0
Change validation RMS deduplication cutoff to 0.2 A, gen-confs to 0.5 A

#56 j-wags closed 3 years ago
0