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Make molecules from SMILES where possible ci #115: Pull request #46 synchronize by mattwthompson
May 7, 2024 15:48 3m 0s make-molecules-from-smiles
make-molecules-from-smiles
May 7, 2024 15:48 3m 0s
Make molecules from SMILES where possible ci #114: Pull request #46 synchronize by mattwthompson
May 7, 2024 15:42 2m 52s make-molecules-from-smiles
make-molecules-from-smiles
May 7, 2024 15:42 2m 52s
Make molecules from SMILES where possible ci #113: Pull request #46 synchronize by pre-commit-ci bot
May 7, 2024 15:39 3m 12s make-molecules-from-smiles
make-molecules-from-smiles
May 7, 2024 15:39 3m 12s
Make molecules from SMILES where possible ci #112: Pull request #46 opened by mattwthompson
May 7, 2024 15:38 3m 2s make-molecules-from-smiles
make-molecules-from-smiles
May 7, 2024 15:38 3m 2s
Filter results by moeity with Checkmol or SMIRKS/SMARTS ci #111: Pull request #44 synchronize by mattwthompson
May 7, 2024 14:52 3m 43s filter-with-checkmol
filter-with-checkmol
May 7, 2024 14:52 3m 43s
Filter results by moeity with Checkmol or SMIRKS/SMARTS ci #110: Pull request #44 synchronize by mattwthompson
May 7, 2024 14:48 3m 1s filter-with-checkmol
filter-with-checkmol
May 7, 2024 14:48 3m 1s
Filter results by moeity with Checkmol or SMIRKS/SMARTS ci #109: Pull request #44 synchronize by mattwthompson
May 6, 2024 22:01 2m 41s filter-with-checkmol
filter-with-checkmol
May 6, 2024 22:01 2m 41s
Filter results by moeity with Checkmol or SMIRKS/SMARTS ci #108: Pull request #44 opened by mattwthompson
May 6, 2024 19:52 3m 3s filter-with-checkmol
filter-with-checkmol
May 6, 2024 19:52 3m 3s
Merge pull request #40 from openforcefield/fix_cache ci #107: Commit 91b1ae1 pushed by mattwthompson
April 9, 2024 18:57 3m 29s main
main
April 9, 2024 18:57 3m 29s
Changed cached_result to be compatible with new QCPortal ci #106: Pull request #40 opened by amcisaac
April 9, 2024 18:47 19m 3s fix_cache
fix_cache
April 9, 2024 18:47 19m 3s
Merge pull request #35 from openforcefield/add-inchi-keys-back ci #105: Commit 98f9a50 pushed by mattwthompson
April 9, 2024 18:09 12m 20s main
main
April 9, 2024 18:09 12m 20s
fixed cached_result to work with new OptimizationResult object ci #104: Commit b833b47 pushed by amcisaac
April 9, 2024 18:06 5m 44s main
main
April 9, 2024 18:06 5m 44s
fixed cached_result to work with new OptimizationResult object ci #103: Pull request #39 opened by amcisaac
April 9, 2024 17:12 27m 59s main
main
April 9, 2024 17:12 27m 59s
Merge pull request #35 from openforcefield/add-inchi-keys-back ci #102: Commit 98f9a50 pushed by mattwthompson
March 29, 2024 21:34 6m 13s main
main
March 29, 2024 21:34 6m 13s
Fix inchi_key scoping, add back to minimization models ci #101: Pull request #35 synchronize by mattwthompson
March 29, 2024 19:06 4m 23s add-inchi-keys-back
add-inchi-keys-back
March 29, 2024 19:06 4m 23s
Time without openeye ci #100: Pull request #36 synchronize by mattwthompson
March 29, 2024 18:58 6m 26s time-without-openeye
time-without-openeye
March 29, 2024 18:58 6m 26s
Time without openeye ci #99: Pull request #36 synchronize by mattwthompson
March 29, 2024 18:30 4m 31s time-without-openeye
time-without-openeye
March 29, 2024 18:30 4m 31s
Time without openeye ci #98: Pull request #36 synchronize by mattwthompson
March 29, 2024 18:18 2m 2s time-without-openeye
time-without-openeye
March 29, 2024 18:18 2m 2s
Time without openeye ci #97: Pull request #36 opened by mattwthompson
March 29, 2024 17:55 4m 42s time-without-openeye
time-without-openeye
March 29, 2024 17:55 4m 42s
Fix inchi_key scoping, add back to minimization models ci #96: Pull request #35 opened by mattwthompson
March 29, 2024 15:43 10m 5s add-inchi-keys-back
add-inchi-keys-back
March 29, 2024 15:43 10m 5s
Pydantic v1 only ci #95: Pull request #34 opened by mattwthompson
March 28, 2024 18:41 4m 30s pydantic-v1-only
pydantic-v1-only
March 28, 2024 18:41 4m 30s
Merge pull request #31 from openforcefield/minimization-defaults ci #94: Commit e15c036 pushed by mattwthompson
March 27, 2024 21:31 4m 21s main
main
March 27, 2024 21:31 4m 21s
Update README.md ci #93: Commit c638991 pushed by jameseastwood
March 27, 2024 21:30 6m 49s main
main
March 27, 2024 21:30 6m 49s
Use defaults of LocalEnergyMinimizer.minimize ci #92: Pull request #31 synchronize by mattwthompson
March 27, 2024 21:26 5m 47s minimization-defaults
minimization-defaults
March 27, 2024 21:26 5m 47s
Merge pull request #29 from openforcefield/clear-conformers-before-co… ci #91: Commit 6013ee1 pushed by mattwthompson
March 22, 2024 17:23 15m 10s main
main
March 22, 2024 17:23 15m 10s
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