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allow wrapping simulations around a specific center coordinate Build docs #84: Commit 62dfbb7 pushed by stefdoerr
October 31, 2024 14:56 3m 33s 1.9.16
1.9.16
October 31, 2024 14:56 3m 33s
code for inverse collisions and added tests for it Build docs #83: Commit a612db7 pushed by stefdoerr
October 23, 2024 10:36 3m 49s 1.9.15
1.9.15
October 23, 2024 10:36 3m 49s
fixed test Build docs #82: Commit 817b689 pushed by stefdoerr
October 21, 2024 10:40 3m 54s 1.9.14
1.9.14
October 21, 2024 10:40 3m 54s
closes #140 Build docs #81: Commit c91deec pushed by stefdoerr
October 21, 2024 09:18 3m 28s 1.9.13
1.9.13
October 21, 2024 09:18 3m 28s
addBond was breaking the dtype of the bonds array. Fixed atomselect t… Build docs #80: Commit 5741976 pushed by stefdoerr
October 18, 2024 12:47 3m 22s 1.9.12
1.9.12
October 18, 2024 12:47 3m 22s
Map undefined bond types to single when writing CIF files since they … Build docs #79: Commit ba2e8c6 pushed by stefdoerr
October 11, 2024 13:19 3m 21s 1.9.11
1.9.11
October 11, 2024 13:19 3m 21s
Molecule.center now returns the translation vector. Fixed issue where… Build docs #78: Commit 7f11c45 pushed by stefdoerr
October 11, 2024 08:01 3m 18s 1.9.10
1.9.10
October 11, 2024 08:01 3m 18s
rdkit latest version is missing share folder on Windows Build docs #77: Commit 9aa0b27 pushed by stefdoerr
September 11, 2024 09:34 3m 5s 1.9.9
1.9.9
September 11, 2024 09:34 3m 5s
update tests for latest rdkit Build docs #76: Commit 48f0d8b pushed by stefdoerr
September 11, 2024 08:10 2m 48s 1.9.8
1.9.8
September 11, 2024 08:10 2m 48s
ignore Molecule serials when writing CIF files are renumber them Build docs #75: Commit 5748343 pushed by stefdoerr
September 11, 2024 06:54 2m 53s 1.9.7
1.9.7
September 11, 2024 06:54 2m 53s
fixes issue #137 Build docs #74: Commit 43ea4af pushed by stefdoerr
September 9, 2024 07:05 3m 4s 1.9.6
1.9.6
September 9, 2024 07:05 3m 4s
add option for reading also non-covalent bonds. mostly used for PDB c… Build docs #73: Commit fc66223 pushed by stefdoerr
July 17, 2024 12:31 3m 13s 1.9.5
1.9.5
July 17, 2024 12:31 3m 13s
more correct pdb caching Build docs #72: Commit 1c4c3f8 pushed by stefdoerr
July 12, 2024 07:30 2m 57s 1.9.4
1.9.4
July 12, 2024 07:30 2m 57s
fix msgpack dependency issue Build docs #71: Commit 4130a41 pushed by stefdoerr
July 11, 2024 14:06 2m 56s 1.9.3
1.9.3
July 11, 2024 14:06 2m 56s
wrong pypa image Build docs #70: Commit e4c2bdb pushed by stefdoerr
July 11, 2024 12:52 3m 0s 1.9.2
1.9.2
July 11, 2024 12:52 3m 0s
msgpack from anaconda. GH actions checkout move to v4. New manylinux … Build docs #69: Commit 2287ce2 pushed by stefdoerr
July 11, 2024 11:19 2m 57s 1.9.1
1.9.1
July 11, 2024 11:19 2m 57s
lwoer mmtf Build docs #68: Commit 3db53ca pushed by stefdoerr
July 11, 2024 10:43 2m 57s 1.9.0
1.9.0
July 11, 2024 10:43 2m 57s
don't pull PDBs from RCSB in writer tests Build docs #67: Commit 8047ecf pushed by stefdoerr
July 9, 2024 13:48 3m 5s 1.8.38
1.8.38
July 9, 2024 13:48 3m 5s
added some comments to CIF reader for posteriority Build docs #66: Commit 74fc804 pushed by stefdoerr
July 9, 2024 12:58 3m 0s 1.8.37
1.8.37
July 9, 2024 12:58 3m 0s
added function to Molecule for getting the geometric center or center… Build docs #65: Commit 20bd2df pushed by stefdoerr
July 2, 2024 13:13 3m 9s 1.8.36
1.8.36
July 2, 2024 13:13 3m 9s
try with older windows Build docs #64: Commit dcfdba2 pushed by stefdoerr
June 25, 2024 15:43 2m 50s 1.8.35
1.8.35
June 25, 2024 15:43 2m 50s
fix for GitHub actions crashes with missing directories and PDB ID mo… Build docs #63: Commit 5073165 pushed by stefdoerr
June 17, 2024 09:29 2m 56s 1.8.34
1.8.34
June 17, 2024 09:29 2m 56s
tng format no longer supported by mdtraj Build docs #62: Commit a9ce3c5 pushed by stefdoerr
June 4, 2024 13:53 2m 43s 1.8.33
1.8.33
June 4, 2024 13:53 2m 43s
build also for OSX arm64 processors Build docs #61: Commit e811b01 pushed by stefdoerr
May 10, 2024 08:28 2m 51s 1.8.32
1.8.32
May 10, 2024 08:28 2m 51s
delayed all imports Build docs #60: Commit 6e0f728 pushed by stefdoerr
April 19, 2024 09:41 2m 45s 1.8.31
1.8.31
April 19, 2024 09:41 2m 45s