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rigidify triple bonds (rigidify single bonds in single-triple-single) Build/upload sdist and wheel Package to PyPI #364: Pull request #348 opened by diogomart
20s diogomart:nitrile_rigidify
diogomart:nitrile_rigidify
20s
Forgive extra interresidue bonds Build/upload sdist and wheel Package to PyPI #363: Pull request #347 synchronize by diogomart
18s diogomart:forgive_extra_interresidue_bonds
diogomart:forgive_extra_interresidue_bonds
18s
Forgive extra interresidue bonds Build/upload sdist and wheel Package to PyPI #362: Pull request #347 opened by diogomart
26s diogomart:forgive_extra_interresidue_bonds
diogomart:forgive_extra_interresidue_bonds
26s
remove unused Atom.interaction_vectors Build/upload sdist and wheel Package to PyPI #361: Pull request #346 opened by diogomart
21s diogomart:remove_unused_atom_attributes
diogomart:remove_unused_atom_attributes
21s
Flexibilize then parameterize Build/upload sdist and wheel Package to PyPI #360: Pull request #343 synchronize by diogomart
20s diogomart:flexibilize_then_parameterize
diogomart:flexibilize_then_parameterize
20s
Flexibilize then parameterize Build/upload sdist and wheel Package to PyPI #359: Pull request #343 synchronize by diogomart
19s diogomart:flexibilize_then_parameterize
diogomart:flexibilize_then_parameterize
19s
Flexibilize then parameterize Build/upload sdist and wheel Package to PyPI #358: Pull request #343 opened by diogomart
15s diogomart:flexibilize_then_parameterize
diogomart:flexibilize_then_parameterize
15s
espaloma torsion potentials in kcal/mol, not kJ/mol Build/upload sdist and wheel Package to PyPI #357: Pull request #342 opened by diogomart
19s espaloma_dihedral_kcalmol
espaloma_dihedral_kcalmol
19s
(Fix #215) Update polymer/chorizo padded molecule with positions from adjacent residue when there are multiple bonds between a pair of residues Build/upload sdist and wheel Package to PyPI #356: Pull request #341 synchronize by rwxayheee
17s rwxayheee:update_padded_atoms_pos
rwxayheee:update_padded_atoms_pos
17s
(Fix #215) Update polymer/chorizo padded molecule with positions from adjacent residue when there are multiple bonds between a pair of residues Build/upload sdist and wheel Package to PyPI #355: Pull request #341 synchronize by rwxayheee
15s rwxayheee:update_padded_atoms_pos
rwxayheee:update_padded_atoms_pos
15s
(Fix #215) Update polymer/chorizo padded molecule with positions from adjacent residue when there are multiple bonds between a pair of residues Build/upload sdist and wheel Package to PyPI #354: Pull request #341 synchronize by rwxayheee
18s rwxayheee:update_padded_atoms_pos
rwxayheee:update_padded_atoms_pos
18s
(Fix #215) Update polymer/chorizo padded molecule with positions from adjacent residue when there are multiple bonds between a pair of residues Build/upload sdist and wheel Package to PyPI #353: Pull request #341 synchronize by rwxayheee
17s rwxayheee:update_padded_atoms_pos
rwxayheee:update_padded_atoms_pos
17s
(Fix #215) Update polymer/chorizo padded molecule with positions from adjacent residue when there are multiple bonds between a pair of residues Build/upload sdist and wheel Package to PyPI #352: Pull request #341 synchronize by rwxayheee
20s rwxayheee:update_padded_atoms_pos
rwxayheee:update_padded_atoms_pos
20s
(Fix #215) Update polymer/chorizo padded molecule with positions from adjacent residue when there are multiple bonds between a pair of residues Build/upload sdist and wheel Package to PyPI #351: Pull request #341 opened by rwxayheee
16s rwxayheee:update_padded_atoms_pos
rwxayheee:update_padded_atoms_pos
16s
Improve test coverage for chemtempgen.py Build/upload sdist and wheel Package to PyPI #350: Pull request #340 opened by rwxayheee
18s rwxayheee:test_chemtemp
rwxayheee:test_chemtemp
18s
Refactor json_serialization_test.py to use schema-based hierarchical tests Build/upload sdist and wheel Package to PyPI #349: Pull request #338 synchronize by rwxayheee
18s rwxayheee:better_json_tests
rwxayheee:better_json_tests
18s
Complicated metal complexes as ligand Build/upload sdist and wheel Package to PyPI #348: Pull request #273 synchronize by rwxayheee
18s rwxayheee:metal_charge_method
rwxayheee:metal_charge_method
18s
Refactor json_serialization_test.py to use schema-based hierarchical tests Build/upload sdist and wheel Package to PyPI #347: Pull request #338 synchronize by rwxayheee
18s rwxayheee:better_json_tests
rwxayheee:better_json_tests
18s
Refactor json_serialization_test.py to use schema-based hierarchical tests Build/upload sdist and wheel Package to PyPI #346: Pull request #338 synchronize by rwxayheee
20s rwxayheee:better_json_tests
rwxayheee:better_json_tests
20s
Polymer from PQR Build/upload sdist and wheel Package to PyPI #345: Pull request #285 synchronize by rwxayheee
20s rwxayheee:polymer_from_pqr
rwxayheee:polymer_from_pqr
20s
Refactor json_serialization_test.py to use schema-based hierarchical tests Build/upload sdist and wheel Package to PyPI #344: Pull request #338 synchronize by rwxayheee
17s rwxayheee:better_json_tests
rwxayheee:better_json_tests
17s
Refactor json_serialization_test.py to use schema-based hierarchical tests Build/upload sdist and wheel Package to PyPI #343: Pull request #338 synchronize by rwxayheee
16s rwxayheee:better_json_tests
rwxayheee:better_json_tests
16s
Refactor json_serialization_test.py to use schema-based hierarchical tests Build/upload sdist and wheel Package to PyPI #342: Pull request #338 synchronize by rwxayheee
20s rwxayheee:better_json_tests
rwxayheee:better_json_tests
20s
Refactor json_serialization_test.py to use schema-based hierarchical tests Build/upload sdist and wheel Package to PyPI #341: Pull request #338 synchronize by rwxayheee
16s rwxayheee:better_json_tests
rwxayheee:better_json_tests
16s
Refactor json_serialization_test.py to use schema-based hierarchical tests Build/upload sdist and wheel Package to PyPI #340: Pull request #338 synchronize by rwxayheee
18s rwxayheee:better_json_tests
rwxayheee:better_json_tests
18s