LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.py
cxxpy/__init__.py
cxxpy/setup.py
examples/__init__.py
examples/split_Sc.py
examples/BayesianDesign/0_mining_csd_complexes.py
examples/BayesianDesign/1_data_convert.py
examples/BayesianDesign/__init__.py
examples/BayesianDesign/architecture.py
examples/BayesianDesign/data_convert.py
examples/BayesianDesign/data_process.py
examples/BayesianDesign/get_data.py
examples/BayesianDesign/machines.py
examples/BayesianDesign/machines_config.py
examples/BayesianDesign/pre_train.py
examples/BayesianDesign/repair_dataset.py
examples/BayesianDesign/run_complex_train.py
examples/BayesianDesign/run_lpt.py
examples/BayesianDesign/run_pretrain.py
examples/BayesianDesign/test.py
examples/BayesianDesign/test_nested_tensor.py
examples/BayesianDesign/xtb_filter.py
examples/BayesianDesign/arch/__init__.py
examples/BayesianDesign/arch/_example.py
examples/BayesianDesign/main/0_mining_csd_complexes.py
examples/BayesianDesign/main/__init__.py
examples/BayesianDesign/main/machines.py
examples/BayesianDesign/main/machines_config.py
examples/BayesianDesign/modules/__init__.py
examples/BayesianDesign/modules/custom_json.py
examples/BayesianDesign/modules/data_mining.py
examples/BayesianDesign/modules/data_process.py
examples/BayesianDesign/modules/model.py
examples/BayesianDesign/modules/csd_mining/__init__.py
examples/BayesianDesign/modules/csd_mining/identify_main_ligand_and_stat_sol_median.py
examples/LigandMetalLink/__init__.py
examples/LigandMetalLink/data_mining.py
examples/LigandMetalLink/machines.py
examples/mol_assemble/__init__.py
examples/mol_assemble/assemble.py
examples/nuclear_medical/__init__.py
examples/nuclear_medical/build_3d.py
examples/nuclear_medical/draw_svg.py
examples/nuclear_medical/energy.py
hotpot/__init__.py
hotpot/__main__.py
hotpot/__version__.py
hotpot/plots.py
hotpot/cheminfo/___io.py
hotpot/cheminfo/__init__.py
hotpot/cheminfo/calculator.py
hotpot/cheminfo/core.py
hotpot/cheminfo/core.v1.py
hotpot/cheminfo/core.v2.py
hotpot/cheminfo/core_.py
hotpot/cheminfo/crystal.py
hotpot/cheminfo/draw.py
hotpot/cheminfo/elements.py
hotpot/cheminfo/forcefields.py
hotpot/cheminfo/fragments.py
hotpot/cheminfo/func.py
hotpot/cheminfo/func_group.py
hotpot/cheminfo/geometry.py
hotpot/cheminfo/graph.py
hotpot/cheminfo/mol2img.py
hotpot/cheminfo/mol_assemble.py
hotpot/cheminfo/mol_statistics.py
hotpot/cheminfo/ob2chem.py
hotpot/cheminfo/obconvert.py
hotpot/cheminfo/org_compounds.py
hotpot/cheminfo/parse_smarts.py
hotpot/cheminfo/pubchem.py
hotpot/cheminfo/pyg_data.py
hotpot/cheminfo/rdconvert.py
hotpot/cheminfo/rdkit2chem.py
hotpot/cheminfo/search.py
hotpot/cheminfo/solvents.py
hotpot/cheminfo/stereo.py
hotpot/cheminfo/visual.py
hotpot/cheminfo/ChemData/ElementProperties
hotpot/cheminfo/ChemData/ElementProperties.json
hotpot/cheminfo/ChemData/ElementProperties.py
hotpot/cheminfo/ChemData/MediaProperties.xlsx
hotpot/cheminfo/ChemData/OganicCompouds.xlsx
hotpot/cheminfo/ChemData/OrganicCompounds.xlsx
hotpot/cheminfo/ChemData/SolventsProperties.xlsx
hotpot/cheminfo/ChemData/ibl.json
hotpot/cheminfo/ChemData/ideal_bond_length.json
hotpot/cheminfo/ChemData/org_compounds.py
hotpot/cheminfo/ChemData/MolFragTemplate/FragDef.json
hotpot/cheminfo/ChemData/MolFragTemplate/phosphonic_acid.json
hotpot/cheminfo/ChemData/MolFrameTemplate/PhenBipyDerived.json
hotpot/cheminfo/ChemData/MolFrameTemplate/PhenBipyDerived.smi
hotpot/cheminfo/ChemData/StructQueryTemplate/H_carbon
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hotpot/cheminfo/ChemData/StructQueryTemplate/sulfonic_acid.json
hotpot/cheminfo/ChemData/coformers/(+)-camphoric_acid.mol2
hotpot/cheminfo/ChemData/coformers/(-)-camphorsulfonic_acid.mol2
hotpot/cheminfo/ChemData/coformers/1-hydroxyethylidene-1,1-diphosphonic_acid.mol2
hotpot/cheminfo/ChemData/coformers/2-amino-5-methylbenzoic_acid.mol2
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hotpot/cheminfo/_clib/__init__.py
hotpot/cheminfo/_clib/atom.py
hotpot/cheminfo/_clib/org_compounds.py
hotpot/cheminfo/_io/__init__.py
hotpot/cheminfo/_io/_io.py
hotpot/cheminfo/_io/g16.py
hotpot/cheminfo/_io/xtb.py
hotpot/cheminfo/mol_assemble/__init__.py
hotpot/cheminfo/mol_assemble/action_func.py
hotpot/cheminfo/mol_assemble/assembler.py
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hotpot/cheminfo/search/__init__.py
hotpot/cheminfo/search/_logic.py
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hotpot/dataset/__init__.py
hotpot/dataset/utils.py
hotpot/dataset/ccdc_complex/__init__.py
hotpot/dataset/graphs/__init__.py
hotpot/dataset/graphs/spectrum.py
hotpot/dataset/lnqm/__init__.py
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hotpot/dataset/tmqm/__init__.py
hotpot/dataset/tmqm/download.py
hotpot/dataset/uspto/__init__.py
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hotpot/main/__init__.py
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hotpot/main/ml_train.py
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hotpot/plugins/__init__.py
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hotpot/plugins/pubchem/get_data.py
hotpot/plugins/pubchem/utils.py
hotpot/plugins/qm/__init__.py
hotpot/plugins/qm/gaussian/__init__.py
hotpot/plugins/qm/gaussian/_works.py
hotpot/plugins/qm/gaussian/gauss.py
hotpot/plugins/xtb/__init__.py
hotpot/plugins/xtb/core.py
hotpot/utils/__init__.py
hotpot/utils/fmt_print.py
hotpot/utils/mp.py
hotpot/utils/print_fmt.py
hotpot/utils/real_time_print.py
hotpot/utils/tools.py
hotpot/utils/types.py
hotpot/utils/chem/__init__.py
hotpot/utils/chem/atom.py
hotpot/works/__init__.py
hotpot/works/convert.py
hotpot/works/gauss.py
hotpot_zzy.egg-info/PKG-INFO
hotpot_zzy.egg-info/SOURCES.txt
hotpot_zzy.egg-info/dependency_links.txt
hotpot_zzy.egg-info/entry_points.txt
hotpot_zzy.egg-info/requires.txt
hotpot_zzy.egg-info/top_level.txt
test/__init__.py
test/test_datasets.py
test/test_doc_code.py
test/test_print.py
test/test_smart_parser.py
test/test_cheminfo/__init__.py
test/test_cheminfo/test_calculator.py
test/test_cheminfo/test_core.py
test/test_cheminfo/test_elements.py
test/test_cheminfo/test_mol_assemble.py
test/test_cheminfo/test_search.py
test/test_cheminfo/test_spectrum.py
test/test_plugin/__init__.py
test/test_plugin/test_datasets.py
test/test_plugin/test_gaussian.py
test/test_plugin/test_opti_ea.py
test/test_plugin/test_wf.py
test/test_plugin/test_xtb.py