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v0.7.1 Build/upload sdist and wheel Package to PyPI #440: Release v0.7.1 published by diogomart
32s
32s
update version strings to v0.7.1 Build/upload sdist and wheel Package to PyPI #439: Pull request #409 opened by diogomart
25s yolo
yolo
25s
v0.7.0 Build/upload sdist and wheel Package to PyPI #438: Release v0.7.0 published by diogomart
28s
28s
add template to monomer JSON encoder Build/upload sdist and wheel Package to PyPI #437: Pull request #408 opened by diogomart
27s diogomart:monomer_template_json_bound
diogomart:monomer_template_json_bound
27s
Develop Build/upload sdist and wheel Package to PyPI #436: Pull request #398 opened by yipy0005
Action required Chemical-Biology-STP:develop
Chemical-Biology-STP:develop
Action required
better error msg when failing to write PDBQT with None atom_type Build/upload sdist and wheel Package to PyPI #435: Pull request #395 opened by diogomart
23s diogomart:none_type_pdbqt_error_msg
diogomart:none_type_pdbqt_error_msg
23s
Pass sdf as template (Fixes #385) Build/upload sdist and wheel Package to PyPI #434: Pull request #389 synchronize by allisonbarkdull
17s pass_sdf_as_template
pass_sdf_as_template
17s
Pass sdf as template (Fixes #385) Build/upload sdist and wheel Package to PyPI #433: Pull request #389 opened by allisonbarkdull
22s pass_sdf_as_template
pass_sdf_as_template
22s
Gasteiger charges working for Iron-Sulfur clusters Build/upload sdist and wheel Package to PyPI #432: Pull request #386 opened by diogomart
17s diogomart:iron_sulfur_gasteiger
diogomart:iron_sulfur_gasteiger
17s
Rotatable terminal group option Build/upload sdist and wheel Package to PyPI #431: Pull request #333 synchronize by joanimato
16s rotTermGroups
rotTermGroups
16s
make forgiving of extra bonds optional Build/upload sdist and wheel Package to PyPI #430: Pull request #383 opened by diogomart
20s diogomart:forgive_extra_bonds_option
diogomart:forgive_extra_bonds_option
20s
Flexibilize then parameterize Build/upload sdist and wheel Package to PyPI #429: Pull request #343 synchronize by diogomart
20s diogomart:flexibilize_then_parameterize
diogomart:flexibilize_then_parameterize
20s
add vdW params for some metals to complement openff Build/upload sdist and wheel Package to PyPI #428: Pull request #381 opened by diogomart
20s diogomart:metal_vdw_openff
diogomart:metal_vdw_openff
20s
silly bug calling wrong mol Build/upload sdist and wheel Package to PyPI #427: Pull request #379 opened by itaneja2
18s gasteiger_bug_fix
gasteiger_bug_fix
18s
assign espaloma charges to single atom molecules Build/upload sdist and wheel Package to PyPI #426: Pull request #377 reopened by diogomart
22s diogomart:single_atom_espaloma_charge
diogomart:single_atom_espaloma_charge
22s
assign espaloma charges to single atom molecules Build/upload sdist and wheel Package to PyPI #425: Pull request #377 opened by diogomart
18s diogomart:single_atom_espaloma_charge
diogomart:single_atom_espaloma_charge
18s
bugfix dihedrals overcounted by non-canonicalized atom indices Build/upload sdist and wheel Package to PyPI #424: Pull request #375 opened by diogomart
18s diogomart:fix_dihedral_bug_atomidxs
diogomart:fix_dihedral_bug_atomidxs
18s
bugfix template matching for protonated NGLU Build/upload sdist and wheel Package to PyPI #423: Pull request #374 opened by diogomart
21s diogomart:bugfix_template_matching_protonated_nglu
diogomart:bugfix_template_matching_protonated_nglu
21s
only single bonds are rotatable (mostly) Build/upload sdist and wheel Package to PyPI #422: Pull request #361 synchronize by diogomart
19s diogomart:only_single_bonds_rotate
diogomart:only_single_bonds_rotate
19s
support altloc B in PDB for mk_prepare_receptor.py --box_enveloping Build/upload sdist and wheel Package to PyPI #420: Pull request #366 synchronize by diogomart
16s diogomart:box-enveloping-altloc-b
diogomart:box-enveloping-altloc-b
16s
support altloc B in PDB for mk_prepare_receptor.py --box_enveloping Build/upload sdist and wheel Package to PyPI #419: Pull request #366 opened by diogomart
17s diogomart:box-enveloping-altloc-b
diogomart:box-enveloping-altloc-b
17s
only single bonds are rotatable (mostly) Build/upload sdist and wheel Package to PyPI #417: Pull request #361 opened by diogomart
15s diogomart:only_single_bonds_rotate
diogomart:only_single_bonds_rotate
15s
Enable Sphinx API documentation from docstrings; Use sphinx-argparse-cli to generate documentation for CLI scripts Build/upload sdist and wheel Package to PyPI #416: Pull request #357 synchronize by rwxayheee
19s rwxayheee:api-docstring
rwxayheee:api-docstring
19s
Enable Sphinx API documentation from docstrings; Use sphinx-argparse-cli to generate documentation for CLI scripts Build/upload sdist and wheel Package to PyPI #415: Pull request #357 synchronize by rwxayheee
20s rwxayheee:api-docstring
rwxayheee:api-docstring
20s
Enable Sphinx API documentation from docstrings; Use sphinx-argparse-cli to generate documentation for CLI scripts Build/upload sdist and wheel Package to PyPI #414: Pull request #357 synchronize by rwxayheee
18s rwxayheee:api-docstring
rwxayheee:api-docstring
18s