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added returning of all dihedral terminals instead of just the most ce… Test code and publish package #594: Commit 3148ace pushed by stefdoerr
September 15, 2023 12:03 1h 6m 38s 1.7.13
1.7.13
September 15, 2023 12:03 1h 6m 38s
added returning of all dihedral terminals instead of just the most ce… Build docs #24: Commit 3148ace pushed by stefdoerr
September 15, 2023 12:03 3m 40s 1.7.13
1.7.13
September 15, 2023 12:03 3m 40s
added returning of all dihedral terminals instead of just the most ce… Test code and publish package #593: Commit 3148ace pushed by stefdoerr
September 15, 2023 12:02 26m 30s main
main
September 15, 2023 12:02 26m 30s
add missing test file Build docs #23: Commit 954a0f4 pushed by stefdoerr
September 14, 2023 08:50 3m 33s 1.7.12
1.7.12
September 14, 2023 08:50 3m 33s
add missing test file Test code and publish package #592: Commit 954a0f4 pushed by stefdoerr
September 14, 2023 08:50 50m 3s 1.7.12
1.7.12
September 14, 2023 08:50 50m 3s
add missing test file Test code and publish package #591: Commit 954a0f4 pushed by stefdoerr
September 14, 2023 08:49 26s main
main
September 14, 2023 08:49 26s
add mol_idx argument for SDF reader which allows reading specific mol… Test code and publish package #590: Commit add3e36 pushed by stefdoerr
September 14, 2023 08:20 30m 4s 1.7.11
1.7.11
September 14, 2023 08:20 30m 4s
add mol_idx argument for SDF reader which allows reading specific mol… Build docs #22: Commit add3e36 pushed by stefdoerr
September 14, 2023 08:20 3m 28s 1.7.11
1.7.11
September 14, 2023 08:20 3m 28s
add mol_idx argument for SDF reader which allows reading specific mol… Test code and publish package #589: Commit add3e36 pushed by stefdoerr
September 14, 2023 08:20 22m 25s main
main
September 14, 2023 08:20 22m 25s
revert file Test code and publish package #588: Commit 919460f pushed by stefdoerr
September 12, 2023 14:00 56m 24s 1.7.10
1.7.10
September 12, 2023 14:00 56m 24s
revert file Build docs #21: Commit 919460f pushed by stefdoerr
September 12, 2023 14:00 4m 9s 1.7.10
1.7.10
September 12, 2023 14:00 4m 9s
revert file Test code and publish package #587: Commit 919460f pushed by stefdoerr
September 12, 2023 13:35 27m 37s main
main
September 12, 2023 13:35 27m 37s
minor bug Test code and publish package #586: Commit 98e7de4 pushed by stefdoerr
September 12, 2023 13:21 12m 49s main
main
September 12, 2023 13:21 12m 49s
updated Molecule to OFFMolecule conversion and RDKit conversion Test code and publish package #585: Commit 442945b pushed by stefdoerr
September 12, 2023 13:15 4m 18s main
main
September 12, 2023 13:15 4m 18s
improve openff conversion with partial charges and more checks Build docs #20: Commit 6f1ddb6 pushed by stefdoerr
September 1, 2023 09:53 4m 17s 1.7.9
1.7.9
September 1, 2023 09:53 4m 17s
improve openff conversion with partial charges and more checks Test code and publish package #584: Commit 6f1ddb6 pushed by stefdoerr
September 1, 2023 09:53 47m 25s 1.7.9
1.7.9
September 1, 2023 09:53 47m 25s
improve openff conversion with partial charges and more checks Test code and publish package #583: Commit 6f1ddb6 pushed by stefdoerr
September 1, 2023 09:52 20m 56s main
main
September 1, 2023 09:52 20m 56s
Merge branch 'main' of github.com:Acellera/moleculekit into main Build docs #19: Commit df652f6 pushed by stefdoerr
August 31, 2023 11:22 3m 42s 1.7.8
1.7.8
August 31, 2023 11:22 3m 42s
Merge branch 'main' of github.com:Acellera/moleculekit into main Test code and publish package #582: Commit df652f6 pushed by stefdoerr
August 31, 2023 11:22 53m 15s 1.7.8
1.7.8
August 31, 2023 11:22 53m 15s
Merge branch 'main' of github.com:Acellera/moleculekit into main Test code and publish package #581: Commit df652f6 pushed by stefdoerr
August 31, 2023 11:21 34s main
main
August 31, 2023 11:21 34s
CIF improvement (#129) Test code and publish package #580: Commit 62be0f6 pushed by stefdoerr
August 31, 2023 11:21 49s main
main
August 31, 2023 11:21 49s
fix CIF reader to handle dots Test code and publish package #579: Commit 2f1b5c7 pushed by stefdoerr
August 31, 2023 11:01 21m 2s cif_improvement
cif_improvement
August 31, 2023 11:01 21m 2s
updated test file Test code and publish package #578: Commit e64c94e pushed by stefdoerr
August 31, 2023 10:58 3m 33s cif_improvement
cif_improvement
August 31, 2023 10:58 3m 33s
writing original residue in CIF file as well as protonated version Test code and publish package #577: Commit ccf4e21 pushed by stefdoerr
August 31, 2023 10:50 12m 0s cif_improvement
cif_improvement
August 31, 2023 10:50 12m 0s
improved edge cases of MDTraj writing Test code and publish package #576: Commit 7d47587 pushed by stefdoerr
July 31, 2023 11:18 50m 52s 1.7.7
1.7.7
July 31, 2023 11:18 50m 52s