LICENSE
README.md
setup.py
DARTassembler/__init__.py
DARTassembler/assembler.py
DARTassembler/concat.py
DARTassembler/configs.py
DARTassembler/dart_cli.py
DARTassembler/dbinfo.py
DARTassembler/installtest.py
DARTassembler/ligandfilters.py
DARTassembler.egg-info/PKG-INFO
DARTassembler.egg-info/SOURCES.txt
DARTassembler.egg-info/dependency_links.txt
DARTassembler.egg-info/entry_points.txt
DARTassembler.egg-info/requires.txt
DARTassembler.egg-info/top_level.txt
DARTassembler/data/element_data_table.csv
DARTassembler/data/default/assembler.yml
DARTassembler/data/default/ligandfilters.yml
DARTassembler/data/metalig/MetaLigDB_v1.0.0.jsonlines.bz2
DARTassembler/data/metalig/test1000_MetaLigDB_v1.0.0.jsonlines.bz2
DARTassembler/data/tests/test_installation/assembler.yml
DARTassembler/data/tests/test_installation/ligandfilters.yml
DARTassembler/src/__init__.py
DARTassembler/src/assembled_complex_output/__init__.py
DARTassembler/src/assembled_complex_output/assembled_complex_output.py
DARTassembler/src/assembled_complex_output/gaussian.py
DARTassembler/src/assembled_complex_output/utils.py
DARTassembler/src/assembly/Assemble.py
DARTassembler/src/assembly/Assembly_Input.py
DARTassembler/src/assembly/Assembly_Output.py
DARTassembler/src/assembly/DART_Assembly.py
DARTassembler/src/assembly/Guassian_com.py
DARTassembler/src/assembly/Isomer.py
DARTassembler/src/assembly/Mendellev.py
DARTassembler/src/assembly/Monkeypatch_stk.py
DARTassembler/src/assembly/Optimise.py
DARTassembler/src/assembly/Post_Filter.py
DARTassembler/src/assembly/Submission.py
DARTassembler/src/assembly/TransitionMetalComplex.py
DARTassembler/src/assembly/__init__.py
DARTassembler/src/assembly/building_block_utility.py
DARTassembler/src/assembly/forcefields.py
DARTassembler/src/assembly/ligands.py
DARTassembler/src/assembly/stk_extension.py
DARTassembler/src/assembly/stk_utils.py
DARTassembler/src/assembly/utilities_assembly.py
DARTassembler/src/constants/Paths.py
DARTassembler/src/constants/Periodic_Table.py
DARTassembler/src/constants/__init__.py
DARTassembler/src/constants/constants.py
DARTassembler/src/constants/testing.py
DARTassembler/src/docs/__init__.py
DARTassembler/src/docs/docs_utils.py
DARTassembler/src/ligand_extraction/DataBase.py
DARTassembler/src/ligand_extraction/DataLoader.py
DARTassembler/src/ligand_extraction/GraphCreation.py
DARTassembler/src/ligand_extraction/Molecule.py
DARTassembler/src/ligand_extraction/__init__.py
DARTassembler/src/ligand_extraction/bond_orders.py
DARTassembler/src/ligand_extraction/composition.py
DARTassembler/src/ligand_extraction/io_custom.py
DARTassembler/src/ligand_extraction/ligand_extraction.py
DARTassembler/src/ligand_extraction/main_ligand_extraction.py
DARTassembler/src/ligand_extraction/postprocess_ligand_database.py
DARTassembler/src/ligand_extraction/update_metalig.py
DARTassembler/src/ligand_extraction/utilities.py
DARTassembler/src/ligand_extraction/utilities_Molecule.py
DARTassembler/src/ligand_extraction/utilities_extraction.py
DARTassembler/src/ligand_extraction/utilities_graph.py
DARTassembler/src/ligand_filters/FilteringStage.py
DARTassembler/src/ligand_filters/Ligand_Filters.py
DARTassembler/src/ligand_filters/__init__.py
DARTassembler/src/ligand_filters/constant_Ligands.py
DARTassembler/src/ligand_filters/constants_BoxExcluder.py
DARTassembler/src/ligand_filters/play_ground.py
DARTassembler/src/linear_charge_solver/__init__.py
DARTassembler/src/linear_charge_solver/charge_benchmark/__init__.py
DARTassembler/src/linear_charge_solver/charge_benchmark/merge_benchmark_charges.py
DARTassembler/src/linear_charge_solver/linear_charge_solver/__init__.py
DARTassembler/src/linear_charge_solver/linear_charge_solver/linear_charge_solver.py
DARTassembler/src/metalig/__init__.py
DARTassembler/src/metalig/metalig_utils.py