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Added option to put pdbqts into subdirectories Build/upload sdist and wheel Package to PyPI #34: Pull request #123 synchronize by diogomart
August 8, 2024 01:00 19s multimol_subdirs
multimol_subdirs
August 8, 2024 01:00 19s
check molecule consists of a single fragment and has no queries Build/upload sdist and wheel Package to PyPI #32: Pull request #120 synchronize by diogomart
May 31, 2024 07:12 24s check_fragments
check_fragments
May 31, 2024 07:12 24s
v0.5.1 Build/upload sdist and wheel Package to PyPI #31: Release v0.5.1 published by nbruciaferri
May 22, 2024 21:07 24s
May 22, 2024 21:07 24s
Added option to put pdbqts into subdirectories Build/upload sdist and wheel Package to PyPI #30: Pull request #123 opened by allisonbarkdull
May 22, 2024 00:40 22s multimol_subdirs
multimol_subdirs
May 22, 2024 00:40 22s
check molecule consists of a single fragment and has no queries Build/upload sdist and wheel Package to PyPI #29: Pull request #120 opened by diogomart
May 19, 2024 00:36 22s check_fragments
check_fragments
May 19, 2024 00:36 22s
Fix charge parsing Build/upload sdist and wheel Package to PyPI #28: Pull request #117 opened by diogomart
May 3, 2024 22:35 22s fix_charge_parsing
fix_charge_parsing
May 3, 2024 22:35 22s
API CHANGE PDBQTReceptor init from string Build/upload sdist and wheel Package to PyPI #26: Pull request #107 opened by diogomart
April 26, 2024 17:14 27s pdbqt_receptor_init_string
pdbqt_receptor_init_string
April 26, 2024 17:14 27s
optionally allow breaking macrocycle bonds with A atom types Build/upload sdist and wheel Package to PyPI #25: Pull request #106 opened by diogomart
April 26, 2024 15:47 19s macrocycle_allow_A
macrocycle_allow_A
April 26, 2024 15:47 19s
reject rdkit mols with queries Build/upload sdist and wheel Package to PyPI #22: Pull request #90 opened by diogomart
March 5, 2024 02:09 23s reject_rdkit_query
reject_rdkit_query
March 5, 2024 02:09 23s
v0.6.0-alpha.3 - receptor prep Build/upload sdist and wheel Package to PyPI #21: Release v0.6.0-alpha.3 published by diogomart
February 2, 2024 07:35 28s
February 2, 2024 07:35 28s
Merge option to write vina-style grid box file Build/upload sdist and wheel Package to PyPI #20: Pull request #81 opened by althea-hansel
January 4, 2024 18:28 27s vina_gridfile
vina_gridfile
January 4, 2024 18:28 27s
v0.6.0-alpha.2 - receptor prep Build/upload sdist and wheel Package to PyPI #19: Release v0.6.0-alpha.2 published by diogomart
November 30, 2023 18:05 28s
November 30, 2023 18:05 28s
v0.6.0-alpha.1 - receptor prep Build/upload sdist and wheel Package to PyPI #18: Release v0.6.0-alpha.1 published by diogomart
November 30, 2023 17:43 35s
November 30, 2023 17:43 35s
v0.6.0-alpha - receptor prep Build/upload sdist and wheel Package to PyPI #17: Release v0.6.0-alpha published by diogomart
November 30, 2023 09:11 29s
November 30, 2023 09:11 29s
Merge multiprocessing Build/upload sdist and wheel Package to PyPI #16: Pull request #78 opened by althea-hansel
November 21, 2023 18:30 29s multiprocessing
multiprocessing
November 21, 2023 18:30 29s
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