LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.py
Getting_started_with_examples/input_example.json
Getting_started_with_examples/descriptor_extraction_toolkit/config_example.json
M1_pre_calculations/__init__.py
M1_pre_calculations/esp_grid_driver.py
M1_pre_calculations/main.py
M1_pre_calculations/outwards_senders.py
M1_pre_calculations/pipeline/__init__.py
M1_pre_calculations/pipeline/adopt.py
M1_pre_calculations/pipeline/build.py
M1_pre_calculations/pipeline/checks.py
M1_pre_calculations/pipeline/cluster.py
M1_pre_calculations/pipeline/protocol.py
M1_pre_calculations/pipeline/stages.py
M1_pre_calculations/pipeline/examples/phosphines.csv
M1_pre_calculations/pipeline/examples/protocol_bgu.json
M2_data_extractor/__init__.py
M2_data_extractor/_folder_dialog.py
M2_data_extractor/atom_picker.html
M2_data_extractor/crest_boltzmann_sterimol.py
M2_data_extractor/cube_sterimol.py
M2_data_extractor/data_extractor.py
M2_data_extractor/descriptor_extractor.py
M2_data_extractor/feather_extractor.py
M2_data_extractor/feature_extraction_gui.html
M2_data_extractor/feature_packages.py
M2_data_extractor/gaussian_handler.py
M2_data_extractor/gui_server.py
M2_data_extractor/ligand_topology.py
M2_data_extractor/metal_complex.py
M2_data_extractor/morfeus_sterics.py
M2_data_extractor/placement_search.py
M2_data_extractor/sterimol_standalone.py
M2_data_extractor/xtb_singlepoint.py
M2_data_extractor/xyz_io.py
M2_data_extractor/extractor_utils/__init__.py
M2_data_extractor/extractor_utils/bond_angle_length_utils.py
M2_data_extractor/extractor_utils/bond_graph.py
M2_data_extractor/extractor_utils/dipole_utils.py
M2_data_extractor/extractor_utils/esp_grid_utils.py
M2_data_extractor/extractor_utils/sterimol_utils.py
M2_data_extractor/extractor_utils/vibrations_utils.py
M2_data_extractor/feature_explorer/__init__.py
M2_data_extractor/feature_explorer/build.py
M2_data_extractor/feature_explorer/data.py
M2_data_extractor/feature_explorer/feature_explorer.html
M2_data_extractor/feature_explorer/gate.js
M2_data_extractor/feature_explorer/gate_pos.js
M2_data_extractor/feature_explorer/make_pos_refs.py
M2_data_extractor/feature_explorer/make_refs.py
M2_data_extractor/feature_explorer/pos_refs.json
M2_data_extractor/feature_explorer/promol.js
M2_data_extractor/feature_explorer/refs.json
M2_data_extractor/feature_explorer/render_presets.js
M2_data_extractor/feature_explorer/scene.js
M2_data_extractor/feature_explorer/smarts.js
M2_data_extractor/feature_explorer/smoke.js
M2_data_extractor/feature_explorer/sterimol.js
M2_data_extractor/feature_explorer/template.html
M2_data_extractor/feature_explorer/vbur.js
M2_data_extractor/feature_explorer/fixtures/009_phos.xyz
M2_data_extractor/feature_explorer/fixtures/009_phos_CuCl.xyz
M2_data_extractor/feature_explorer/fixtures/026_box_CuCl.xyz
M2_data_extractor/feature_explorer/fixtures/026_lig.xyz
M2_data_extractor/feature_explorer/fixtures/032_lig.xyz
M2_data_extractor/feature_explorer/fixtures/041_lig.xyz
M2_data_extractor/feature_explorer/fixtures/045_box_CuCl.xyz
M2_data_extractor/feature_explorer/fixtures/045_lig.xyz
M2_data_extractor/feature_explorer/fixtures/046_lig.xyz
M2_data_extractor/feature_explorer/fixtures/055_phos.xyz
M2_data_extractor/feature_explorer/fixtures/Cu_BOX_008.xyz
M2_data_extractor/feature_explorer/fixtures/Cu_BOX_018.xyz
M2_data_extractor/feature_explorer/fixtures/Cu_BOX_020.xyz
M2_data_extractor/feature_explorer/fixtures/Cu_BOX_047.xyz
M2_data_extractor/feature_explorer/fixtures/Cu_PyOx_041.xyz
M2_data_extractor/feature_explorer/fixtures/FL_lig_1.data.json
M2_data_extractor/feature_explorer/fixtures/FL_lig_1.xyz
M2_data_extractor/feature_explorer/fixtures/FL_lig_12.data.json
M2_data_extractor/feature_explorer/fixtures/FL_lig_12.xyz
M2_data_extractor/feature_explorer/fixtures/FL_lig_13_str_target.data.json
M2_data_extractor/feature_explorer/fixtures/FL_lig_13_str_target.xyz
M2_data_extractor/feature_explorer/fixtures/FL_lig_7.data.json
M2_data_extractor/feature_explorer/fixtures/FL_lig_7.xyz
M2_data_extractor/feature_explorer/fixtures/Ni_BOX_072.xyz
M2_data_extractor/feature_explorer/fixtures/Ni_BOX_078.xyz
M2_data_extractor/feature_explorer/fixtures/benzoic_acid.xyz
M2_data_extractor/feature_explorer/fixtures/m-CN.data.json
M2_data_extractor/feature_explorer/fixtures/m-CN.xyz
M2_data_extractor/feature_explorer/fixtures/m-CN_BA.data.json
M2_data_extractor/feature_explorer/fixtures/m-CN_BA.xyz
M2_data_extractor/feature_explorer/fixtures/m-OMe.data.json
M2_data_extractor/feature_explorer/fixtures/m-OMe.xyz
M2_data_extractor/feature_explorer/fixtures/m-OMe_BA.data.json
M2_data_extractor/feature_explorer/fixtures/m-OMe_BA.xyz
M2_data_extractor/feature_explorer/fixtures/m-SO2Me_BA.data.json
M2_data_extractor/feature_explorer/fixtures/m-SO2Me_BA.xyz
M2_data_extractor/feature_explorer/fixtures/naphthyl_BA.data.json
M2_data_extractor/feature_explorer/fixtures/naphthyl_BA.xyz
M2_data_extractor/feature_explorer/fixtures/o-Me_BA.data.json
M2_data_extractor/feature_explorer/fixtures/o-Me_BA.xyz
M2_data_extractor/feature_explorer/fixtures/p-CF3.data.json
M2_data_extractor/feature_explorer/fixtures/p-CF3.xyz
M2_data_extractor/feature_explorer/fixtures/p-CF3_substrate.xyz
M2_data_extractor/feature_explorer/fixtures/p-CO2Me_BA.data.json
M2_data_extractor/feature_explorer/fixtures/p-CO2Me_BA.xyz
M2_data_extractor/feature_explorer/fixtures/p-COMe_BA.data.json
M2_data_extractor/feature_explorer/fixtures/p-COMe_BA.xyz
M2_data_extractor/feature_explorer/fixtures/p-Cl_BA.data.json
M2_data_extractor/feature_explorer/fixtures/p-Cl_BA.xyz
M2_data_extractor/feature_explorer/fixtures/p-F_BA.data.json
M2_data_extractor/feature_explorer/fixtures/p-F_BA.xyz
M2_data_extractor/feature_explorer/fixtures/p-H_BA.data.json
M2_data_extractor/feature_explorer/fixtures/p-H_BA.xyz
M2_data_extractor/feature_explorer/fixtures/p-NO2.data.json
M2_data_extractor/feature_explorer/fixtures/p-NO2.xyz
M2_data_extractor/feature_explorer/fixtures/p-OMe_BA.data.json
M2_data_extractor/feature_explorer/fixtures/p-OMe_BA.xyz
M2_data_extractor/feature_explorer/fixtures/p-Otf.data.json
M2_data_extractor/feature_explorer/fixtures/p-Otf.xyz
M2_data_extractor/feature_explorer/fixtures/p-Otf_substrate.xyz
M2_data_extractor/feature_explorer/fixtures/p-t-Bu_BA.data.json
M2_data_extractor/feature_explorer/fixtures/p-t-Bu_BA.xyz
M2_data_extractor/feature_explorer/rdkit/RDKit_minimal.js
M2_data_extractor/feature_explorer/rdkit/RDKit_minimal.wasm
M2_data_extractor/static/3Dmol-min.js
M2_data_extractor/theta_explorer/__init__.py
M2_data_extractor/theta_explorer/build.py
M2_data_extractor/theta_explorer/data.py
M2_data_extractor/theta_explorer/sterimol.js
M2_data_extractor/theta_explorer/theta_explorer.html
M3_modeler/__init__.py
M3_modeler/modeling.py
M3_modeler/modeling_utils.py
M3_modeler/nested_cv.py
M3_modeler/plot.py
M3_modeler/ridge_search.py
M3_modeler/validation.py
M3_modeler/bassa_explorer/__init__.py
M3_modeler/bassa_explorer/batch.py
M3_modeler/bassa_explorer/build_case.py
M3_modeler/bassa_explorer/core_fixed.py
M3_modeler/bassa_explorer/engine.py
M3_modeler/bassa_explorer/example.js
M3_modeler/bassa_explorer/example_cs2.csv
M3_modeler/bassa_explorer/example_small.csv
M3_modeler/bassa_explorer/index.html
M3_modeler/bassa_explorer/influence_check.py
M3_modeler/bassa_explorer/read_structures.py
M3_modeler/bassa_explorer/running.py
M3_modeler/bassa_explorer/server.py
M3_modeler/bassa_explorer/settings.py
M3_modeler/bassa_explorer/test_page.py
MolAlign/MCS_optimization.py
MolAlign/RDKIT_utils.py
MolAlign/__init__.py
MolAlign/df_funs.py
MolAlign/fmcs.py
MolAlign/gaussian_handler.py
MolAlign/loss.py
MolAlign/renumbering.py
MolAlign/rotations.py
descripytor/__init__.py
descripytor/__main__.py
descripytor/cli.py
descripytor/compat.py
descripytor.egg-info/PKG-INFO
descripytor.egg-info/SOURCES.txt
descripytor.egg-info/dependency_links.txt
descripytor.egg-info/entry_points.txt
descripytor.egg-info/requires.txt
descripytor.egg-info/top_level.txt
descripytor/examples/__init__.py
descripytor/examples/config_example.json
descripytor/examples/input_example.json
descripytor/examples/baptiste_products/README.md
descripytor/examples/baptiste_products/m-CN.feather
descripytor/examples/baptiste_products/m-COMe.feather
descripytor/examples/baptiste_products/m-NO2.feather
descripytor/examples/baptiste_products/m-OMe.feather
descripytor/examples/baptiste_products/m-cyclo.feather
descripytor/examples/baptiste_products/o-CN.feather
descripytor/examples/baptiste_products/outcomes.csv
descripytor/examples/baptiste_products/p-CF3.feather
descripytor/examples/baptiste_products/p-CHO.feather
descripytor/examples/baptiste_products/p-CN.feather
descripytor/examples/baptiste_products/p-COOMe.feather
descripytor/examples/baptiste_products/p-Cl.feather
descripytor/examples/baptiste_products/p-MeO.feather
descripytor/examples/baptiste_products/p-NO2.feather
descripytor/examples/baptiste_products/p-OMe.feather
descripytor/examples/baptiste_products/p-Otf.feather
descripytor/examples/baptiste_products/presets.json
descripytor/examples/baptiste_products/pyridine-m-OMe.feather
descripytor/examples/baptiste_products/thiophene.feather
descripytor/examples/baptiste_products/unsub.feather
descripytor/examples/feather_example/README.md
descripytor/examples/feather_example/basic.feather
descripytor/examples/feather_example/input_example.json
descripytor/examples/feather_example/m_Br.feather
descripytor/examples/feather_example/m_Cl.feather
descripytor/examples/feather_example/m_nitro.feather
descripytor/examples/feather_example/o_Br.feather
descripytor/examples/feather_example/o_Cl.feather
descripytor/examples/feather_example/o_F.feather
descripytor/examples/feather_example/p_Cl.feather
descripytor/examples/feather_example/p_F.feather
descripytor/examples/feather_example/p_I.feather
descripytor/examples/feather_example/presets.json
tests/test_arm_fixes.py
tests/test_bassa_explorer.py
tests/test_bond_graph.py
tests/test_cli.py
tests/test_compat.py
tests/test_connectivity.py
tests/test_esp_grid.py
tests/test_examples.py
tests/test_extract_and_model.py
tests/test_feature_fixes.py
tests/test_gui_server.py
tests/test_metal_complex.py
tests/test_metal_complex_frame.py
tests/test_pipeline.py
tests/test_ridge_search.py
tests/test_sterimol_b1_normal.py
tests/test_sterimol_loc_b1.py
tests/test_two_csv.py
tests/test_validation.py
utils/__init__.py
utils/console.py
utils/constants.py
utils/file_handlers.py
utils/help_functions.py
utils/mode_viewer.html
utils/mode_viewer.py
utils/rdkit_utils.py
utils/visualize.py