PyPI project
acellera-openff-toolkit
3 indexed releases ยท newest sdist 0.18.0.post2 with 73 indexed members
Files in 0.18.0.post2 acellera_openff_toolkit-0.18.0.post2.tar.gz
- devtools/scripts/build_cookiecutter_json.py
- docs/conf.py
- docs/conftest.py
- examples/conformer_energies/conformer_energies.py
- examples/deprecated/SMIRNOFF_comparison/compare_molecule_energies.py
- examples/deprecated/SMIRNOFF_comparison/compare_set_energies.py
- examples/deprecated/liquid_box/create_mol2_pdb/create_mol2_pdb.py
- examples/deprecated/liquid_box/openff_simulation.py
- examples/deprecated/mixedFF_structure/generate_mixedFF_complex.py
- examples/deprecated/testing/test_impropers/tleap_tools.py
- examples/examples_helper.py
- openff/toolkit/__init__.py
- openff/toolkit/_tests/__init__.py
- openff/toolkit/_tests/_stale_tests.py
- openff/toolkit/_tests/conftest.py
- openff/toolkit/_tests/create_molecules.py
- openff/toolkit/_tests/mocking.py
- openff/toolkit/_tests/molecule/__init__.py
- openff/toolkit/_tests/molecule/test_state_enumeration.py
- openff/toolkit/_tests/test_energies.py
- openff/toolkit/_tests/test_examples.py
- openff/toolkit/_tests/test_forcefield.py
- openff/toolkit/_tests/test_interchange.py
- openff/toolkit/_tests/test_io.py
- openff/toolkit/_tests/test_links.py
- openff/toolkit/_tests/test_mm_molecule.py
- openff/toolkit/_tests/test_molecule.py
- openff/toolkit/_tests/test_nagl.py
- openff/toolkit/_tests/test_parameter_plugins.py
- openff/toolkit/_tests/test_parameters.py
- openff/toolkit/_tests/test_toolkit_io.py
- openff/toolkit/_tests/test_toolkits.py
- openff/toolkit/_tests/test_topology.py
- openff/toolkit/_tests/test_utils.py
- openff/toolkit/_tests/test_utils_callback.py
- openff/toolkit/_tests/test_utils_collections.py
- openff/toolkit/_tests/test_utils_serialization.py
- openff/toolkit/_tests/utils.py
- openff/toolkit/topology/__init__.py
- openff/toolkit/topology/_mm_molecule.py
- openff/toolkit/topology/molecule.py
- openff/toolkit/topology/topology.py
- openff/toolkit/typing/__init__.py
- openff/toolkit/typing/engines/__init__.py
- openff/toolkit/typing/engines/smirnoff/__init__.py
- openff/toolkit/typing/engines/smirnoff/forcefield.py
- openff/toolkit/typing/engines/smirnoff/io.py
- openff/toolkit/typing/engines/smirnoff/parameters.py
- openff/toolkit/typing/engines/smirnoff/plugins.py
- openff/toolkit/utils/__init__.py
- openff/toolkit/utils/_viz.py
- openff/toolkit/utils/ambertools_wrapper.py
- openff/toolkit/utils/base_wrapper.py
- openff/toolkit/utils/builtin_wrapper.py
- openff/toolkit/utils/callback.py
- openff/toolkit/utils/collections.py
- openff/toolkit/utils/constants.py
- openff/toolkit/utils/exceptions.py
- openff/toolkit/utils/nagl_wrapper.py
- openff/toolkit/utils/openeye_wrapper.py
- openff/toolkit/utils/rdkit_wrapper.py
- openff/toolkit/utils/serialization.py
- openff/toolkit/utils/toolkit_registry.py
- openff/toolkit/utils/toolkits.py
- openff/toolkit/utils/utils.py
- utilities/deprecated/convert_frosst/convert_frcmod_0.1.py
- utilities/deprecated/convert_frosst/convert_frcmod_0.2.py
- utilities/deprecated/convert_frosst/convert_frcmod_0.3.py
- utilities/make_substructure_dict/_cif_to_substructure_dict.py
- utilities/make_substructure_dict/_make_chemical_substructures.py
- utilities/make_substructure_dict/_make_metadata_assignment_substructures.py
- utilities/test_plugins/custom_plugins/handler_plugins.py
- utilities/test_plugins/setup.py
Indexed releases
- 0.18.0.post2
acellera_openff_toolkit-0.18.0.post2.tar.gz73 members - 0.18.0.post1
acellera_openff_toolkit-0.18.0.post1.tar.gz73 members - 0.18.0
acellera_openff_toolkit-0.18.0.tar.gz73 members