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Remove from class Ring the unused attributes to reduce overhead in molecule preparation Build/upload sdist and wheel Package to PyPI #234: Pull request #276 synchronize by rwxayheee
December 10, 2024 22:44 21s rwxayheee:reduce_prepare_overhead
rwxayheee:reduce_prepare_overhead
December 10, 2024 22:44 21s
Refactor CovalentBuilder, Enable Custom Attractors, and Export Modified Polymer to PDB Build/upload sdist and wheel Package to PyPI #233: Pull request #277 synchronize by rwxayheee
December 10, 2024 22:20 26s rwxayheee:polymer_with_covalent_ligand
rwxayheee:polymer_with_covalent_ligand
December 10, 2024 22:20 26s
Refactor CovalentBuilder, Enable Custom Attractors, and Export Modified Polymer to PDB Build/upload sdist and wheel Package to PyPI #232: Pull request #277 opened by rwxayheee
December 10, 2024 19:40 21s rwxayheee:polymer_with_covalent_ligand
rwxayheee:polymer_with_covalent_ligand
December 10, 2024 19:40 21s
Remove from class Ring the unused attributes to reduce overhead in molecule preparation Build/upload sdist and wheel Package to PyPI #231: Pull request #276 opened by rwxayheee
December 10, 2024 07:04 25s rwxayheee:reduce_prepare_overhead
rwxayheee:reduce_prepare_overhead
December 10, 2024 07:04 25s
Complicated metal complexes as ligand Build/upload sdist and wheel Package to PyPI #230: Pull request #273 synchronize by rwxayheee
December 10, 2024 05:25 21s rwxayheee:metal_charge_method
rwxayheee:metal_charge_method
December 10, 2024 05:25 21s
Complicated metal complexes as ligand Build/upload sdist and wheel Package to PyPI #229: Pull request #273 synchronize by rwxayheee
December 10, 2024 04:16 19s rwxayheee:metal_charge_method
rwxayheee:metal_charge_method
December 10, 2024 04:16 19s
Remove dependencies from setup.py Build/upload sdist and wheel Package to PyPI #228: Pull request #274 opened by diogomart
December 10, 2024 02:44 21s diogomart:pip_freedom
diogomart:pip_freedom
December 10, 2024 02:44 21s
Complicated metal complexes as ligand Build/upload sdist and wheel Package to PyPI #227: Pull request #273 opened by rwxayheee
December 9, 2024 23:12 25s rwxayheee:metal_charge_method
rwxayheee:metal_charge_method
December 9, 2024 23:12 25s
Catch prepare errors without interrupting batch processing Build/upload sdist and wheel Package to PyPI #226: Pull request #272 opened by rwxayheee
December 9, 2024 19:13 23s rwxayheee:catch_prepare_err_in_cli
rwxayheee:catch_prepare_err_in_cli
December 9, 2024 19:13 23s
don't max out substructure matches at 1000 Build/upload sdist and wheel Package to PyPI #225: Pull request #270 opened by diogomart
December 8, 2024 19:54 20s diogomart:develop
diogomart:develop
December 8, 2024 19:54 20s
Format string in output file with plain line-ending character instead of os.linesep Build/upload sdist and wheel Package to PyPI #224: Pull request #266 opened by rwxayheee
December 7, 2024 01:00 22s rwxayheee:cross_platform_newline
rwxayheee:cross_platform_newline
December 7, 2024 01:00 22s
Read Partial Charges from mol2 and SDF Build/upload sdist and wheel Package to PyPI #223: Pull request #258 synchronize by diogomart
December 6, 2024 22:41 24s rwxayheee:charges_from_mol2
rwxayheee:charges_from_mol2
December 6, 2024 22:41 24s
Read Partial Charges from mol2 and SDF Build/upload sdist and wheel Package to PyPI #222: Pull request #258 synchronize by rwxayheee
December 6, 2024 21:09 25s rwxayheee:charges_from_mol2
rwxayheee:charges_from_mol2
December 6, 2024 21:09 25s
Read Partial Charges from mol2 and SDF Build/upload sdist and wheel Package to PyPI #221: Pull request #258 synchronize by rwxayheee
December 6, 2024 07:01 22s rwxayheee:charges_from_mol2
rwxayheee:charges_from_mol2
December 6, 2024 07:01 22s
Read Partial Charges from mol2 and SDF Build/upload sdist and wheel Package to PyPI #220: Pull request #258 synchronize by rwxayheee
December 6, 2024 05:53 20s rwxayheee:charges_from_mol2
rwxayheee:charges_from_mol2
December 6, 2024 05:53 20s
Read Partial Charges from mol2 and SDF Build/upload sdist and wheel Package to PyPI #219: Pull request #258 synchronize by rwxayheee
December 6, 2024 05:35 20s rwxayheee:charges_from_mol2
rwxayheee:charges_from_mol2
December 6, 2024 05:35 20s
Read Partial Charges from mol2 and SDF Build/upload sdist and wheel Package to PyPI #218: Pull request #258 synchronize by rwxayheee
December 6, 2024 01:33 24s rwxayheee:charges_from_mol2
rwxayheee:charges_from_mol2
December 6, 2024 01:33 24s
Read Partial Charges from mol2 and SDF Build/upload sdist and wheel Package to PyPI #217: Pull request #258 synchronize by rwxayheee
December 5, 2024 21:40 22s rwxayheee:charges_from_mol2
rwxayheee:charges_from_mol2
December 5, 2024 21:40 22s
Read Partial Charges from mol2 and SDF Build/upload sdist and wheel Package to PyPI #216: Pull request #258 synchronize by rwxayheee
December 5, 2024 03:39 22s rwxayheee:charges_from_mol2
rwxayheee:charges_from_mol2
December 5, 2024 03:39 22s
Read Partial Charges from mol2 and SDF Build/upload sdist and wheel Package to PyPI #215: Pull request #258 synchronize by rwxayheee
December 5, 2024 03:27 25s rwxayheee:charges_from_mol2
rwxayheee:charges_from_mol2
December 5, 2024 03:27 25s
Read Partial Charges from mol2 and SDF Build/upload sdist and wheel Package to PyPI #214: Pull request #258 synchronize by rwxayheee
December 5, 2024 03:16 27s rwxayheee:charges_from_mol2
rwxayheee:charges_from_mol2
December 5, 2024 03:16 27s
Add keyword argument rename_atoms to MoleculePreparation.prepare and make option avail in CLI script Build/upload sdist and wheel Package to PyPI #213: Pull request #255 synchronize by diogomart
December 4, 2024 19:29 25s rwxayheee:molsetup_python_usage
rwxayheee:molsetup_python_usage
December 4, 2024 19:29 25s
Use utility functions in jsonutils to fix #151 Build/upload sdist and wheel Package to PyPI #212: Pull request #257 synchronize by diogomart
December 4, 2024 19:06 25s rwxayheee:dihedrals_to_JSON
rwxayheee:dihedrals_to_JSON
December 4, 2024 19:06 25s
Merge release to develop Build/upload sdist and wheel Package to PyPI #211: Pull request #263 opened by rwxayheee
December 2, 2024 22:29 24s release
release
December 2, 2024 22:29 24s
Improve basic support for elements (single-atom residues, metal, noble gas) that are unsupported by ad4 Build/upload sdist and wheel Package to PyPI #210: Pull request #259 opened by rwxayheee
December 1, 2024 06:33 21s rwxayheee:more_elements
rwxayheee:more_elements
December 1, 2024 06:33 21s