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generalized a bit the within_distance function to use if in the membr… Test code and publish package #672: Commit f1cab15 pushed by stefdoerr
February 14, 2024 12:04 14m 35s 1.8.21
1.8.21
February 14, 2024 12:04 14m 35s
generalized a bit the within_distance function to use if in the membr… Test code and publish package #671: Commit f1cab15 pushed by stefdoerr
February 14, 2024 12:04 6m 56s main
main
February 14, 2024 12:04 6m 56s
reimplemented calculation of angles and dihedrals in cython. Speed up… Test code and publish package #670: Commit ac69727 pushed by stefdoerr
January 11, 2024 08:33 13m 16s main
main
January 11, 2024 08:33 13m 16s
added filtering of property dictionaries Test code and publish package #669: Commit fc5c90c pushed by stefdoerr
January 10, 2024 09:49 27m 20s 1.8.20
1.8.20
January 10, 2024 09:49 27m 20s
added filtering of property dictionaries Build docs #49: Commit fc5c90c pushed by stefdoerr
January 10, 2024 09:49 2m 46s 1.8.20
1.8.20
January 10, 2024 09:49 2m 46s
added filtering of property dictionaries Test code and publish package #668: Commit fc5c90c pushed by stefdoerr
January 10, 2024 09:49 1m 59s main
main
January 10, 2024 09:49 1m 59s
reduce number of duplicate hbond interactions when ignoring hydrogens Build docs #48: Commit e772289 pushed by stefdoerr
January 10, 2024 09:01 2m 36s 1.8.19
1.8.19
January 10, 2024 09:01 2m 36s
reduce number of duplicate hbond interactions when ignoring hydrogens Test code and publish package #667: Commit e772289 pushed by stefdoerr
January 10, 2024 09:01 36m 27s 1.8.19
1.8.19
January 10, 2024 09:01 36m 27s
reduce number of duplicate hbond interactions when ignoring hydrogens Test code and publish package #666: Commit e772289 pushed by stefdoerr
January 10, 2024 09:01 14m 39s main
main
January 10, 2024 09:01 14m 39s
more robust DCD writer Build docs #47: Commit 46515d4 pushed by stefdoerr
January 9, 2024 11:37 2m 47s 1.8.18
1.8.18
January 9, 2024 11:37 2m 47s
more robust DCD writer Test code and publish package #665: Commit 46515d4 pushed by stefdoerr
January 9, 2024 11:37 30m 38s 1.8.18
1.8.18
January 9, 2024 11:37 30m 38s
more robust DCD writer Test code and publish package #664: Commit 46515d4 pushed by stefdoerr
January 3, 2024 10:13 16m 5s main
main
January 3, 2024 10:13 16m 5s
improved docs Test code and publish package #663: Commit aa75b4d pushed by stefdoerr
December 18, 2023 10:30 16m 38s main
main
December 18, 2023 10:30 16m 38s
CUBE file reader Test code and publish package #662: Commit 153e11d pushed by stefdoerr
December 18, 2023 10:21 12m 39s main
main
December 18, 2023 10:21 12m 39s
fix SmallMol get name property Build docs #46: Commit 60817af pushed by stefdoerr
December 15, 2023 13:04 2m 44s 1.8.17
1.8.17
December 15, 2023 13:04 2m 44s
fix SmallMol get name property Test code and publish package #661: Commit 60817af pushed by stefdoerr
December 15, 2023 13:04 6m 38s 1.8.17
1.8.17
December 15, 2023 13:04 6m 38s
fix SmallMol get name property Test code and publish package #660: Commit 60817af pushed by stefdoerr
December 15, 2023 13:04 7m 16s main
main
December 15, 2023 13:04 7m 16s
SmallMol: use the actual atom names if set. Allow sanitize and kekuli… Build docs #45: Commit 1497680 pushed by stefdoerr
December 15, 2023 12:55 2m 32s 1.8.16
1.8.16
December 15, 2023 12:55 2m 32s
SmallMol: use the actual atom names if set. Allow sanitize and kekuli… Test code and publish package #659: Commit 1497680 pushed by stefdoerr
December 15, 2023 12:55 6m 52s 1.8.16
1.8.16
December 15, 2023 12:55 6m 52s
SmallMol: use the actual atom names if set. Allow sanitize and kekuli… Test code and publish package #658: Commit 1497680 pushed by stefdoerr
December 15, 2023 12:41 17m 18s main
main
December 15, 2023 12:41 17m 18s
more flexible XYZ reader Test code and publish package #657: Commit 541da97 pushed by stefdoerr
December 14, 2023 12:43 17m 41s main
main
December 14, 2023 12:43 17m 41s
improve xyz read/write. add gz support for xyz and pdb Test code and publish package #656: Commit 3ceda3d pushed by stefdoerr
December 14, 2023 11:49 15m 33s main
main
December 14, 2023 11:49 15m 33s
added binpos reader Test code and publish package #655: Commit 82f8170 pushed by stefdoerr
December 14, 2023 09:17 12m 13s main
main
December 14, 2023 09:17 12m 13s
try without special case for windows Test code and publish package #654: Commit 68b8a74 pushed by stefdoerr
December 13, 2023 16:14 14m 50s main
main
December 13, 2023 16:14 14m 50s
minor fix in dcd reader Test code and publish package #653: Commit d1acd0c pushed by stefdoerr
December 13, 2023 15:52 11m 56s main
main
December 13, 2023 15:52 11m 56s