LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
acellera_openff_toolkit.egg-info/PKG-INFO
acellera_openff_toolkit.egg-info/SOURCES.txt
acellera_openff_toolkit.egg-info/dependency_links.txt
acellera_openff_toolkit.egg-info/top_level.txt
devtools/scripts/build_cookiecutter_json.py
docs/conf.py
docs/conftest.py
examples/examples_helper.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/openff_simulation.py
examples/deprecated/liquid_box/create_mol2_pdb/create_mol2_pdb.py
examples/deprecated/mixedFF_structure/generate_mixedFF_complex.py
examples/deprecated/testing/test_impropers/tleap_tools.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/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/_tests/molecule/__init__.py
openff/toolkit/_tests/molecule/test_state_enumeration.py
openff/toolkit/data/README.md
openff/toolkit/data/molecules/AlkEthOH_test_filt1_ff.mol2
openff/toolkit/data/molecules/AlkEthOH_test_filt1_tripos.mol2
openff/toolkit/data/molecules/AlkEthOH_tripos.tar.gz
openff/toolkit/data/molecules/CID20742535_anion.sdf
openff/toolkit/data/molecules/CID20742535_neutral.sdf
openff/toolkit/data/molecules/FreeSolv.tar.gz
openff/toolkit/data/molecules/MiniDrugBank.sdf
openff/toolkit/data/molecules/MiniDrugBank_tripos.mol2
openff/toolkit/data/molecules/PT2385.sdf
openff/toolkit/data/molecules/QL8.sdf
openff/toolkit/data/molecules/README.md
openff/toolkit/data/molecules/benzene.crd
openff/toolkit/data/molecules/benzene.mol2
openff/toolkit/data/molecules/benzene.top
openff/toolkit/data/molecules/butane_multi.sdf
openff/toolkit/data/molecules/cyclohexane.mol2
openff/toolkit/data/molecules/ethanol.mol2
openff/toolkit/data/molecules/ethanol.sdf
openff/toolkit/data/molecules/ethanol_partial_charges.sdf
openff/toolkit/data/molecules/ethanol_reordered.mol2
openff/toolkit/data/molecules/ethanol_reordered.sdf
openff/toolkit/data/molecules/ethene_rdkit.sdf
openff/toolkit/data/molecules/laromustine_ff.mol2
openff/toolkit/data/molecules/laromustine_tripos.mol2
openff/toolkit/data/molecules/methane_multiconformer.sdf
openff/toolkit/data/molecules/methane_multiconformer_properties.sdf
openff/toolkit/data/molecules/nh4.pdb
openff/toolkit/data/molecules/po4_phenylphosphate.pdb
openff/toolkit/data/molecules/ruxolitinib_conformers.sdf
openff/toolkit/data/molecules/toluene.mol2
openff/toolkit/data/molecules/toluene.mol2.gz
openff/toolkit/data/molecules/toluene.pdb
openff/toolkit/data/molecules/toluene.sdf
openff/toolkit/data/molecules/toluene_charged.mol2
openff/toolkit/data/molecules/z_3_hydroxy_propenal.sdf
openff/toolkit/data/proteins/5tbm_complex_solv.pdb
openff/toolkit/data/proteins/5tbm_complex_solv_box.pdb
openff/toolkit/data/proteins/CTerminal_ALA.pdb
openff/toolkit/data/proteins/CTerminal_ALA.sdf
openff/toolkit/data/proteins/CTerminal_ALA_ALA.pdb
openff/toolkit/data/proteins/CTerminal_ALA_ALA_misnamedH.pdb
openff/toolkit/data/proteins/CTerminal_ARG.pdb
openff/toolkit/data/proteins/CTerminal_TRP.pdb
openff/toolkit/data/proteins/MainChain_ALA.pdb
openff/toolkit/data/proteins/MainChain_ALA.sdf
openff/toolkit/data/proteins/MainChain_ALA_ALA.pdb
openff/toolkit/data/proteins/MainChain_ALA_ALA.sdf
openff/toolkit/data/proteins/MainChain_ALA_ALA_icodes.pdb
openff/toolkit/data/proteins/MainChain_ALA_ALA_no_hydrogens.pdb
openff/toolkit/data/proteins/MainChain_ARG.pdb
openff/toolkit/data/proteins/MainChain_ARG.sdf
openff/toolkit/data/proteins/MainChain_CYM.pdb
openff/toolkit/data/proteins/MainChain_CYS.pdb
openff/toolkit/data/proteins/MainChain_CYX.pdb
openff/toolkit/data/proteins/MainChain_CYX.sdf
openff/toolkit/data/proteins/MainChain_GLH.sdf
openff/toolkit/data/proteins/MainChain_GLU.sdf
openff/toolkit/data/proteins/MainChain_HID.pdb
openff/toolkit/data/proteins/MainChain_HIE.pdb
openff/toolkit/data/proteins/MainChain_HIE.sdf
openff/toolkit/data/proteins/MainChain_HIP.pdb
openff/toolkit/data/proteins/MainChain_HIP.sdf
openff/toolkit/data/proteins/MainChain_PRO.pdb
openff/toolkit/data/proteins/MainChain_TRP.pdb
openff/toolkit/data/proteins/NTerminal_ALA.pdb
openff/toolkit/data/proteins/NTerminal_ALA.sdf
openff/toolkit/data/proteins/NTerminal_ALA_ALA.pdb
openff/toolkit/data/proteins/NTerminal_ARG.pdb
openff/toolkit/data/proteins/NTerminal_TRP.pdb
openff/toolkit/data/proteins/T4-protein-unprocessed-4w51.pdb
openff/toolkit/data/proteins/T4-protein.mol2
openff/toolkit/data/proteins/T4-protein.pdb
openff/toolkit/data/proteins/T4-protein.sdf
openff/toolkit/data/proteins/T4_protein_waters.pdb
openff/toolkit/data/proteins/TwoMol_SER_CYS.pdb
openff/toolkit/data/proteins/aa_residues_substructures_explicit_bond_orders_with_caps.json
openff/toolkit/data/proteins/aa_residues_substructures_explicit_bond_orders_with_caps_explicit_connectivity.json
openff/toolkit/data/proteins/aa_residues_substructures_with_caps.json
openff/toolkit/data/proteins/ace-ZZZ-gly-nme.pdb
openff/toolkit/data/proteins/ace-ZZZ-gly-nme.sdf
openff/toolkit/data/proteins/ace-a10-nme.sdf
openff/toolkit/data/proteins/ace-ala-nh2.pdb
openff/toolkit/data/proteins/fluoresceine_dyed_helix_capped.pdb
openff/toolkit/data/proteins/neutral_arginine.pdb
openff/toolkit/data/proteins/split_chain.pdb
openff/toolkit/data/proteins/split_chain_reordered.pdb
openff/toolkit/data/reference_energies/README.md
openff/toolkit/data/reference_energies/reference_0.8.0.json
openff/toolkit/data/reference_energies/reference_0.8.0.json.txt
openff/toolkit/data/reference_energies/reference_after_1007.json
openff/toolkit/data/reference_energies/reference_after_1007.json.txt
openff/toolkit/data/reference_energies/reference_after_802.json
openff/toolkit/data/reference_energies/reference_after_802.json.txt
openff/toolkit/data/systems/README.md
openff/toolkit/data/systems/amber/cyclohexane_ethanol_0.4_0.6.inpcrd
openff/toolkit/data/systems/amber/cyclohexane_ethanol_0.4_0.6.prmtop
openff/toolkit/data/systems/monomers/butanol.mol2
openff/toolkit/data/systems/monomers/butanol.sdf
openff/toolkit/data/systems/monomers/cyclohexane.mol2
openff/toolkit/data/systems/monomers/cyclohexane.sdf
openff/toolkit/data/systems/monomers/ethanol.mol2
openff/toolkit/data/systems/monomers/ethanol.sdf
openff/toolkit/data/systems/monomers/methane.mol2
openff/toolkit/data/systems/monomers/methane.sdf
openff/toolkit/data/systems/monomers/propane.mol2
openff/toolkit/data/systems/monomers/propane.sdf
openff/toolkit/data/systems/monomers/tip3p_water.mol2
openff/toolkit/data/systems/monomers/water.mol2
openff/toolkit/data/systems/monomers/water.sdf
openff/toolkit/data/systems/packmol_boxes/cyclohexane_ethanol_0.4_0.6.pdb
openff/toolkit/data/systems/packmol_boxes/cyclohexane_water.pdb
openff/toolkit/data/systems/packmol_boxes/ethanol_water.pdb
openff/toolkit/data/systems/packmol_boxes/propane_methane_butanol_0.2_0.3_0.5.pdb
openff/toolkit/data/systems/test_systems/1_cyclohexane_1_ethanol.pdb
openff/toolkit/data/systems/test_systems/1_ethanol.pdb
openff/toolkit/data/systems/test_systems/1_ethanol_no_conect.pdb
openff/toolkit/data/systems/test_systems/1_ethanol_reordered.pdb
openff/toolkit/data/systems/test_systems/PE.pdb
openff/toolkit/data/systems/test_systems/README.md
openff/toolkit/data/systems/test_systems/T4_lysozyme_water_ions.pdb
openff/toolkit/data/test_forcefields/Frosst_AlkEthOH.offxml
openff/toolkit/data/test_forcefields/Frosst_AlkEthOH_GBSA.offxml
openff/toolkit/data/test_forcefields/Frosst_AlkEthOH_MDL.offxml
openff/toolkit/data/test_forcefields/Frosst_AlkEthOH_parmAtFrosst.offxml
openff/toolkit/data/test_forcefields/GBSA_HCT-1.0.offxml
openff/toolkit/data/test_forcefields/GBSA_OBC1-1.0.offxml
openff/toolkit/data/test_forcefields/GBSA_OBC2-1.0.offxml
openff/toolkit/data/test_forcefields/README.md
openff/toolkit/data/test_forcefields/ammonia_minimal.offxml
openff/toolkit/data/test_forcefields/benzene_minimal.offxml
openff/toolkit/data/test_forcefields/chargeincrement-test.offxml
openff/toolkit/data/test_forcefields/frcmod.Frosst_AlkEthOH_withIDs
openff/toolkit/data/test_forcefields/ion_charges.offxml
openff/toolkit/data/test_forcefields/mangled.offxml
openff/toolkit/data/test_forcefields/smirff99Frosst_reference_0_1_spec.offxml
openff/toolkit/data/test_forcefields/smirnoff99Frosst_experimental.offxml
openff/toolkit/data/test_forcefields/smirnoff99Frosst_reference_0_1_spec.offxml
openff/toolkit/data/test_forcefields/smirnoff99Frosst_reference_0_2_spec.offxml
openff/toolkit/data/test_forcefields/test_forcefield.offxml
openff/toolkit/data/test_forcefields/tip3p.offxml
openff/toolkit/data/test_forcefields/unsupported_smirnoff_version.offxml
openff/toolkit/data/test_forcefields/old/README.md
openff/toolkit/data/test_forcefields/old/hbonds.offxml
openff/toolkit/data/test_forcefields/old/test_ff_0_0_2_spec_0_1.offxml
openff/toolkit/data/test_forcefields/old/test_ff_0_0_2_spec_0_2.offxml
openff/toolkit/data/test_forcefields/old/test_ff_0_0_2_spec_0_3.offxml
openff/toolkit/data/test_forcefields/old/test_ff_0_0_4_fixed_spec_0_1.offxml
openff/toolkit/data/test_forcefields/old/test_ff_0_0_4_fixed_spec_0_2.offxml
openff/toolkit/data/test_forcefields/old/test_ff_0_0_4_fixed_spec_0_3.offxml
openff/toolkit/data/test_forcefields/old/test_ff_0_0_4_spec_0_1.offxml
openff/toolkit/data/test_forcefields/old/test_ff_0_0_4_spec_0_2.offxml
openff/toolkit/data/test_forcefields/old/test_ff_0_0_4_spec_0_3.offxml
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/setup.py
utilities/test_plugins/custom_plugins/handler_plugins.py