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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 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 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 #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 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 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 #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 Build docs #18: Commit 7d47587 pushed by stefdoerr
July 31, 2023 11:18 4m 54s 1.7.7
1.7.7
July 31, 2023 11:18 4m 54s
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
improved edge cases of MDTraj writing Test code and publish package #575: Commit 7d47587 pushed by stefdoerr
July 31, 2023 11:06 18m 21s main
main
July 31, 2023 11:06 18m 21s
more robust mdtraj writer Test code and publish package #574: Commit b63f6ad pushed by stefdoerr
July 31, 2023 08:07 32m 51s 1.7.6
1.7.6
July 31, 2023 08:07 32m 51s
more robust mdtraj writer Build docs #17: Commit b63f6ad pushed by stefdoerr
July 31, 2023 08:07 4m 40s 1.7.6
1.7.6
July 31, 2023 08:07 4m 40s
more robust mdtraj writer Test code and publish package #573: Commit b63f6ad pushed by stefdoerr
July 31, 2023 08:07 22m 29s main
main
July 31, 2023 08:07 22m 29s
increased precision Test code and publish package #572: Commit 88b3a9e pushed by stefdoerr
July 31, 2023 07:38 3m 38s 1.7.5
1.7.5
July 31, 2023 07:38 3m 38s
increased precision Build docs #16: Commit 88b3a9e pushed by stefdoerr
July 31, 2023 07:38 3m 17s 1.7.5
1.7.5
July 31, 2023 07:38 3m 17s
increased precision Test code and publish package #571: Commit 88b3a9e pushed by stefdoerr
July 31, 2023 07:38 23m 57s main
main
July 31, 2023 07:38 23m 57s
allow reading SDF files from StringIO. Wrote SDF generator which prod… Test code and publish package #570: Commit 6881cac pushed by stefdoerr
July 18, 2023 11:25 1h 5m 9s 1.7.4
1.7.4
July 18, 2023 11:25 1h 5m 9s
allow reading SDF files from StringIO. Wrote SDF generator which prod… Build docs #15: Commit 6881cac pushed by stefdoerr
July 18, 2023 11:25 3m 27s 1.7.4
1.7.4
July 18, 2023 11:25 3m 27s
allow reading SDF files from StringIO. Wrote SDF generator which prod… Test code and publish package #569: Commit 6881cac pushed by stefdoerr
July 18, 2023 11:25 21m 28s main
main
July 18, 2023 11:25 21m 28s
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