LICENSE
MANIFEST.in
README.md
setup.py
example/tutorial1/boron-silicon-atom_par.dat
example/tutorial1/imatinib.sdf
example/tutorial1/imatinib_protomer-1.pdbqt
example/tutorial1/imatinib_protomer-2.pdbqt
example/tutorial1/mols.sdf
example/tutorial1/rec_1iep.box.pdb
example/tutorial1/rec_1iep.box.txt
example/tutorial1/rec_1iep.gpf
example/tutorial1/rec_1iep.pdbqt
example/tutorial1/rec_2hzn.box.pdb
example/tutorial1/rec_2hzn.box.txt
example/tutorial1/rec_2hzn.json
example/tutorial1/rec_2hzn_flex.pdbqt
example/tutorial1/rec_2hzn_rigid.gpf
example/tutorial1/rec_2hzn_rigid.pdbqt
meeko/__init__.py
meeko/atomtyper.py
meeko/bondtyper.py
meeko/chemtempgen.py
meeko/covalentbuilder.py
meeko/espalomatyper.py
meeko/export_flexres.py
meeko/flexibility.py
meeko/gridbox.py
meeko/hydrate.py
meeko/macrocycle.py
meeko/molecule_pdbqt.py
meeko/molsetup.py
meeko/openff_xml_parser.py
meeko/polymer.py
meeko/preparation.py
meeko/rdkit_mol_create.py
meeko/reactive.py
meeko/receptor_pdbqt.py
meeko/writer.py
meeko.egg-info/PKG-INFO
meeko.egg-info/SOURCES.txt
meeko.egg-info/dependency_links.txt
meeko.egg-info/entry_points.txt
meeko.egg-info/not-zip-safe
meeko.egg-info/requires.txt
meeko.egg-info/top_level.txt
meeko/analysis/__init__.py
meeko/analysis/fingerprint_interactions.py
meeko/analysis/interactions.py
meeko/cli/__init__.py
meeko/cli/mk_export.py
meeko/cli/mk_prepare_ligand.py
meeko/cli/mk_prepare_receptor.py
meeko/data/NAKB_templates.json
meeko/data/residue_chem_templates.json
meeko/data/params/ad4_desolv_param.json
meeko/data/params/ad4_desolv_volume.json
meeko/data/params/ad4_hb.json
meeko/data/params/ad4_types.json
meeko/data/params/ad4_vdw.json
meeko/data/params/example_offatom_charge.json
meeko/data/params/vina_params.json
meeko/tmp/compute_water_map.py
meeko/tmp/water_builder.py
meeko/tmp/water_map_builder.py
meeko/utils/__init__.py
meeko/utils/autodock4_atom_types_elements.py
meeko/utils/covalent_radius_table.py
meeko/utils/geomutils.py
meeko/utils/jsonutils.py
meeko/utils/pdbutils.py
meeko/utils/prodyutils.py
meeko/utils/rdkitutils.py
meeko/utils/utils.py
meeko/utils/van_der_waals_radius_table.py
test/cyclopentane_rigid_test.py
test/flexibility_test.py
test/flexres_export_test.py
test/json_serialization_test.py
test/macrocycle_test.py
test/merge_custom_types_test.py
test/molsetup_test.py
test/polymer_creation_test.py
test/rdkitmol_from_docking_test.py
test/ring_detection_test.py
test/skip_bad_mols_test.py
test/test-oids.py
test/flexibility_data/non_sequential_atom_ordering_01.mol
test/flexibility_data/non_sequential_atom_ordering_02.mol
test/macrocycle_data/macrocycle2.sdf
test/macrocycle_data/macrocycle3.sdf
test/macrocycle_data/macrocycle4.sdf
test/macrocycle_data/macrocycle5.sdf
test/macrocycle_data/non_sequential_atom_ordering_03.mol
test/macrocycle_data/non_sequential_atom_ordering_04.mol
test/macrocycle_data/non_sequential_atom_ordering_05.mol
test/macrocycle_data/open-ring-3D-graph-intact_small.mol
test/macrocycle_data/tetrahedron1.sdf
test/macrocycle_data/tetrahedron2.sdf
test/macrocycle_data/vancomycin.sdf
test/polymer_data/1igy_B_82-83_has-icode.pdb
test/polymer_data/AHHY.pdb
test/polymer_data/disulfide_bridge_in_adjacent_residues.pdb
test/polymer_data/has-altloc.pdb
test/polymer_data/has-lyn.pdb
test/polymer_data/has-lys-resname-lyn.pdb
test/polymer_data/has-lys.pdb
test/polymer_data/just-one-ALA-missing-CB.pdb
test/polymer_data/just-one-ALA.pdb
test/polymer_data/just-three-residues.pdb
test/polymer_data/just-three-residues_vina_flexres.pdbqt
test/polymer_data/just-three-residues_vina_flexres_idxmap.pdbqt
test/polymer_data/just_a_disulfide_bridge.pdb
test/polymer_data/loop_with_disulfide.pdb
test/polymer_data/non-sequential-res.pdb
test/rdkitmol_from_docking_data/22-flexres.pdbqt
test/rdkitmol_from_docking_data/adgpu-result-ethanol.dlg
test/rdkitmol_from_docking_data/arg_gln_asn_phe_badphe.pdbqt
test/rdkitmol_from_docking_data/arg_his.pdbqt
test/rdkitmol_from_docking_data/macrocycle-water-asn-phe.pdbqt
test/rdkitmol_from_docking_data/small-01_four-deuterium.sdf
test/rdkitmol_from_docking_data/small-01_one-deuterium.sdf
test/rdkitmol_from_docking_data/small-01_three-deuterium.sdf
test/rdkitmol_from_docking_data/small-01_two-deuterium.sdf
test/rdkitmol_from_docking_data/small-01_zero-deuterium.sdf
test/rdkitmol_from_docking_data/small-02_five-deuterium.sdf
test/rdkitmol_from_docking_data/small-02_one-deuterium-A.sdf
test/rdkitmol_from_docking_data/small-02_one-deuterium-B.sdf
test/rdkitmol_from_docking_data/small-02_one-deuterium-C.sdf
test/rdkitmol_from_docking_data/small-02_two-deuterium-A.sdf
test/rdkitmol_from_docking_data/small-02_two-deuterium-B.sdf
test/rdkitmol_from_docking_data/small-02_two-deuterium-C.sdf
test/rdkitmol_from_docking_data/small-02_two-deuterium-D.sdf
test/rdkitmol_from_docking_data/small-02_zero-deuterium.sdf
test/rdkitmol_from_docking_data/small-03_one-deuterium-A.sdf
test/rdkitmol_from_docking_data/small-03_one-deuterium-B.sdf
test/rdkitmol_from_docking_data/small-03_three-deuterium.sdf
test/rdkitmol_from_docking_data/small-03_two-deuterium.sdf
test/rdkitmol_from_docking_data/small-03_zero-deuterium.sdf
test/rdkitmol_from_docking_data/small-04.sdf
test/rdkitmol_from_docking_data/vina-result-ethanol.pdbqt
test/small_cycle_data/adamantane-stretched.sdf
test/small_cycle_data/adamantane.sdf
test/small_cycle_data/adamantanish-5-5-6.sdf
test/small_cycle_data/break-equiv-2.sdf
test/small_cycle_data/break-equiv-a.sdf
test/small_cycle_data/break-equiv-b.sdf
test/small_cycle_data/break-equiv-small.sdf
test/small_cycle_data/break-equiv.sdf
test/small_cycle_data/cubane.sdf
test/small_cycle_data/oxabicyclo-2-2-2-octane.sdf
test/small_cycle_data/tricycle-5-6-7.sdf
test/small_cycle_data/tricycle-6-5-5.sdf
test/small_cycle_data/tricycle-6-5-6.sdf
test/small_cycle_data/tricycle-6-5-6_B.sdf
test/small_cycle_data/tricycle-6-7-7.sdf