MANIFEST.in
README.md
setup.cfg
setup.py
versioneer.py
peleffy/__init__.py
peleffy/_version.py
peleffy/main.py
peleffy.egg-info/PKG-INFO
peleffy.egg-info/SOURCES.txt
peleffy.egg-info/dependency_links.txt
peleffy.egg-info/top_level.txt
peleffy/data/complexes/LIG1_LIG2.pdb
peleffy/data/complexes/LYS_BNZ.pdb
peleffy/data/complexes/complex_test.pdb
peleffy/data/forcefields/GBSA_OBC1-1.0.offxml
peleffy/data/forcefields/GBSA_OBC2-1.0.offxml
peleffy/data/ligands/BHP.mae
peleffy/data/ligands/BHP.pdb
peleffy/data/ligands/BNZ.pdb
peleffy/data/ligands/LIG1.pdb
peleffy/data/ligands/LIG2.pdb
peleffy/data/ligands/acetylene.pdb
peleffy/data/ligands/ammonium.pdb
peleffy/data/ligands/benzamidine.pdb
peleffy/data/ligands/benzene.mae
peleffy/data/ligands/benzene.pdb
peleffy/data/ligands/benzene_without_connectivity.pdb
peleffy/data/ligands/ethylene.mae
peleffy/data/ligands/ethylene.pdb
peleffy/data/ligands/ligand.pdb
peleffy/data/ligands/malonate.mae
peleffy/data/ligands/malonate.pdb
peleffy/data/ligands/methane.pdb
peleffy/data/ligands/modified_sidechain.pdb
peleffy/data/ligands/octafluorocyclobutane.pdb
peleffy/data/ligands/oleic_acid.pdb
peleffy/data/ligands/propionic_acid.pdb
peleffy/data/ligands/toluene.mae
peleffy/data/ligands/toluene.pdb
peleffy/data/ligands/trimethylglycine.pdb
peleffy/data/ligands/trimethylglycine_moved.pdb
peleffy/data/parameters/ETH.conformation
peleffy/data/parameters/ETH.dihedral
peleffy/data/parameters/OBCparam.json
peleffy/data/parameters/f14_sgbnp.param
peleffy/data/parameters/similarity.param
peleffy/data/parameters/solventParamsHCTOBC.txt
peleffy/data/tests/CO1_ffld_output.txt
peleffy/data/tests/ETL_ffld_output.txt
peleffy/data/tests/ETL_openff-1.2.1_opls2005_parameters1.json
peleffy/data/tests/ETL_openff-1.2.1_opls2005_parameters2.json
peleffy/data/tests/ETL_openff-1.2.1_parameters.json
peleffy/data/tests/ETL_opls2005_parameters.json
peleffy/data/tests/ETL_solventParamsHCTOBC.txt
peleffy/data/tests/MAL_ffld_output.txt
peleffy/data/tests/MAL_solventParamsHCTOBC.txt
peleffy/data/tests/MAT.mae
peleffy/data/tests/MAT.pdb
peleffy/data/tests/MET_ffld_output.txt
peleffy/data/tests/MET_openff-1.2.1_opls2005_parameters1.json
peleffy/data/tests/MET_openff-1.2.1_opls2005_parameters2.json
peleffy/data/tests/MET_openff-1.2.1_opls2005_parameters3.json
peleffy/data/tests/MET_openff-1.2.1_opls2005_parameters4.json
peleffy/data/tests/MET_openff-1.2.1_opls2005_parameters5.json
peleffy/data/tests/MET_openff-1.2.1_parameters.json
peleffy/data/tests/MET_opls2005_parameters.json
peleffy/data/tests/MET_parameters_to_json.json
peleffy/data/tests/MET_parameters_to_string.txt
peleffy/data/tests/MET_solventParamsHCTOBC.txt
peleffy/data/tests/OLC_ffld_output.txt
peleffy/data/tests/OPLS_etlz
peleffy/data/tests/OPLS_malz
peleffy/data/tests/OPLS_metz
peleffy/data/tests/OXO_ffld_output.txt
peleffy/data/tests/ethylene_error1.pdb
peleffy/data/tests/ethylene_error2.pdb
peleffy/data/tests/ethylene_error3.pdb
peleffy/data/tests/ethylene_error4.pdb
peleffy/data/tests/etlz
peleffy/data/tests/etlz_OBCParams.txt
peleffy/data/tests/ligSUV_fixed.pdb
peleffy/data/tests/ligSUV_no_elements1.pdb
peleffy/data/tests/ligSUV_no_elements2.pdb
peleffy/data/tests/ligSUV_no_elements3.pdb
peleffy/data/tests/ligandParams.txt
peleffy/data/tests/ligandParams_MAL.txt
peleffy/data/tests/malz
peleffy/data/tests/malz_OBCParams.txt
peleffy/data/tests/metz
peleffy/data/tests/metz_OBCParams.txt
peleffy/data/tests/unlz
peleffy/data/tests/MRO_oleic/HEM.pdb
peleffy/data/tests/MRO_oleic/MG.pdb
peleffy/data/tests/MRO_oleic/OLC.pdb
peleffy/data/tests/MRO_oleic/OXO.pdb
peleffy/forcefield/__init__.py
peleffy/forcefield/calculators.py
peleffy/forcefield/forcefield.py
peleffy/forcefield/parameters.py
peleffy/forcefield/selectors.py
peleffy/solvent/__init__.py
peleffy/solvent/solvent.py
peleffy/template/__init__.py
peleffy/template/impact.py
peleffy/tests/__init__.py
peleffy/tests/test_conformers.py
peleffy/tests/test_forcefields.py
peleffy/tests/test_integrity.py
peleffy/tests/test_main.py
peleffy/tests/test_molecule.py
peleffy/tests/test_parameters.py
peleffy/tests/test_rotamers.py
peleffy/tests/test_solvent.py
peleffy/tests/test_templates.py
peleffy/tests/test_toolkits.py
peleffy/tests/test_topology.py
peleffy/tests/test_utils.py
peleffy/tests/utils.py
peleffy/topology/__init__.py
peleffy/topology/conformer.py
peleffy/topology/elements.py
peleffy/topology/molecule.py
peleffy/topology/rotamer.py
peleffy/topology/topology.py
peleffy/topology/zmatrix.py
peleffy/utils/__init__.py
peleffy/utils/input.py
peleffy/utils/output.py
peleffy/utils/toolkits.py
peleffy/utils/utils.py