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remove smallmol tools which were not used Build docs #97: Commit a15ad09 pushed by stefdoerr
January 29, 2025 14:19 3m 14s 1.9.28
1.9.28
January 29, 2025 14:19 3m 14s
restore CI Build docs #96: Commit df9b190 pushed by stefdoerr
January 2, 2025 14:25 3m 10s 1.9.27
1.9.27
January 2, 2025 14:25 3m 10s
Build docs Build docs #95: by stefdoerr
December 18, 2024 16:35 3m 17s 1.9.26
1.9.26
December 18, 2024 16:35 3m 17s
try again Build docs #94: Commit 7844bb6 pushed by stefdoerr
December 18, 2024 16:21 2m 56s 1.9.26
1.9.26
December 18, 2024 16:21 2m 56s
install toml pyyaml Build docs #93: Commit c36a114 pushed by stefdoerr
December 18, 2024 16:10 3m 5s 1.9.25
1.9.25
December 18, 2024 16:10 3m 5s
reenable all python variants Build docs #92: Commit 5177001 pushed by stefdoerr
December 18, 2024 15:37 22s 1.9.24
1.9.24
December 18, 2024 15:37 22s
conda-forge channel for rattler-build Build docs #91: Commit 5700638 pushed by stefdoerr
December 18, 2024 15:34 1m 50s 1.9.23
1.9.23
December 18, 2024 15:34 1m 50s
remove old meta.yaml Build docs #90: Commit ff5f45f pushed by stefdoerr
December 18, 2024 15:04 3m 0s 1.9.22
1.9.22
December 18, 2024 15:04 3m 0s
set angles when reading xsc files Build docs #89: Commit 419789d pushed by stefdoerr
December 17, 2024 13:33 3m 1s 1.9.21
1.9.21
December 17, 2024 13:33 3m 1s
expose rdkit options for conformer generation Build docs #88: Commit 74dc405 pushed by stefdoerr
December 17, 2024 13:11 3m 6s 1.9.20
1.9.20
December 17, 2024 13:11 3m 6s
wait for next cdpkit release Build docs #87: Commit af73d1a pushed by stefdoerr
December 16, 2024 11:48 3m 5s 1.9.19
1.9.19
December 16, 2024 11:48 3m 5s
relax sasa test accuracy for windows builds Build docs #86: Commit ef6a56e pushed by stefdoerr
December 10, 2024 10:45 3m 8s 1.9.18
1.9.18
December 10, 2024 10:45 3m 8s
Build docs Build docs #85: by stefdoerr
December 6, 2024 15:37 3m 3s 1.9.17
1.9.17
December 6, 2024 15:37 3m 3s
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