LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.py
cxxpy/__init__.py
cxxpy/setup.py
examples/__init__.py
examples/BayesianDesign/00_cook_raw_data.py
examples/BayesianDesign/0_mining_csd_complexes.py
examples/BayesianDesign/1_data_convert.py
examples/BayesianDesign/__init__.py
examples/BayesianDesign/data_convert.py
examples/BayesianDesign/data_process.py
examples/BayesianDesign/get_data.py
examples/BayesianDesign/machines_config.py
examples/BayesianDesign/normalize_target.py
examples/BayesianDesign/repair_dataset.py
examples/BayesianDesign/run_complex_train.py
examples/BayesianDesign/run_cv.py
examples/BayesianDesign/test.py
examples/BayesianDesign/test_SclogK_data.py
examples/BayesianDesign/test_nested_tensor.py
examples/BayesianDesign/xtb_filter.py
examples/BayesianDesign/PhenMol/__init__.py
examples/BayesianDesign/PhenMol/pair_link.py
examples/BayesianDesign/arch/__init__.py
examples/BayesianDesign/arch/_example.py
examples/BayesianDesign/modules/__init__.py
examples/BayesianDesign/modules/custom_json.py
examples/BayesianDesign/modules/data_mining.py
examples/BayesianDesign/modules/model.py
examples/BayesianDesign/modules/cook_raw_data/__init__.py
examples/BayesianDesign/modules/cook_raw_data/cook_BetaG.py
examples/BayesianDesign/modules/cook_raw_data/cook_SclogK.py
examples/BayesianDesign/modules/data_process/SclogK.py
examples/BayesianDesign/modules/data_process/__init__.py
examples/BayesianDesign/modules/data_process/complexes.py
examples/BayesianDesign/modules/data_process/gibbs_beta.py
examples/BayesianDesign/modules/data_process/pairs.py
examples/BayesianDesign/modules/data_process/utils.py
examples/BayesianDesign/plots/__init__.py
examples/BayesianDesign/plots/cbond_combine.py
examples/ChineseMedical/__init__.py
examples/ChineseMedical/analysis.py
examples/DAC/__init__.py
examples/DAC/co2adsorpTGA.py
examples/mol_assemble/__init__.py
examples/mol_assemble/assemble.py
examples/mol_assemble/xjz/__init__.py
examples/mol_assemble/xjz/fenzizuzhuang.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/cheminfo/__init__.py
hotpot/cheminfo/bundle.py
hotpot/cheminfo/calculator.py
hotpot/cheminfo/call_thermo.py
hotpot/cheminfo/core.py
hotpot/cheminfo/core_utils.py
hotpot/cheminfo/crystal.py
hotpot/cheminfo/draw.py
hotpot/cheminfo/elements.py
hotpot/cheminfo/forcefields.py
hotpot/cheminfo/geometry.py
hotpot/cheminfo/graph.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/rdconvert.py
hotpot/cheminfo/rdworks.py
hotpot/cheminfo/solvents.py
hotpot/cheminfo/stereo.py
hotpot/cheminfo/AImodels/__init__.py
hotpot/cheminfo/AImodels/data_extract.py
hotpot/cheminfo/AImodels/cbond/__init__.py
hotpot/cheminfo/AImodels/cbond/apply.py
hotpot/cheminfo/AImodels/cbond/deploy/__init__.py
hotpot/cheminfo/AImodels/cbond/deploy/cbond_infer_model.py
hotpot/cheminfo/AImodels/cbond/deploy/inspection.py
hotpot/cheminfo/AImodels/cbond/deploy/models.py
hotpot/cheminfo/ChemData/ElementProperties.json
hotpot/cheminfo/ChemData/ideal_bond_length.json
hotpot/cheminfo/ChemData/MolFragTemplate/FragDef.json
hotpot/cheminfo/ChemData/MolFragTemplate/phosphonic_acid.json
hotpot/cheminfo/ChemData/MolFrameTemplate/PhenBipyDerived.json
hotpot/cheminfo/ChemData/StructQueryTemplate/H_carbon.json
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
hotpot/cheminfo/ChemData/coformers/3-methylpyridine.mol2
hotpot/cheminfo/ChemData/coformers/4-acetamidobenzoic_acid.mol2
hotpot/cheminfo/ChemData/coformers/4-aminobenzoic_acid.mol2
hotpot/cheminfo/ChemData/coformers/4-hydroxybenzoic_acid.mol2
hotpot/cheminfo/ChemData/coformers/D-alanine.mol2
hotpot/cheminfo/ChemData/coformers/D-glucuronic_acid.mol2
hotpot/cheminfo/ChemData/coformers/D-pantothenol.mol2
hotpot/cheminfo/ChemData/coformers/EDTA.mol2
hotpot/cheminfo/ChemData/coformers/L-arginine.mol2
hotpot/cheminfo/ChemData/coformers/L-aspartic_acid.mol2
hotpot/cheminfo/ChemData/coformers/L-aspartic_acid_z.mol2
hotpot/cheminfo/ChemData/coformers/L-glutamic_acid.mol2
hotpot/cheminfo/ChemData/coformers/L-glutamic_acid_z.mol2
hotpot/cheminfo/ChemData/coformers/L-glutamine.mol2
hotpot/cheminfo/ChemData/coformers/L-glutathione.mol2
hotpot/cheminfo/ChemData/coformers/L-lactic_acid.mol2
hotpot/cheminfo/ChemData/coformers/L-leucine.mol2
hotpot/cheminfo/ChemData/coformers/L-mandelic_acid.mol2
hotpot/cheminfo/ChemData/coformers/L-methionine.mol2
hotpot/cheminfo/ChemData/coformers/L-phenylalanine.mol2
hotpot/cheminfo/ChemData/coformers/L-proline.mol2
hotpot/cheminfo/ChemData/coformers/L-serine.mol2
hotpot/cheminfo/ChemData/coformers/L-tartaric_acid.mol2
hotpot/cheminfo/ChemData/coformers/L-tryptophan.mol2
hotpot/cheminfo/ChemData/coformers/L-tyrosine.mol2
hotpot/cheminfo/ChemData/coformers/N-ethylacetamide.mol2
hotpot/cheminfo/ChemData/coformers/acesulfame.mol2
hotpot/cheminfo/ChemData/coformers/acetic_acid.mol2
hotpot/cheminfo/ChemData/coformers/acetophenone_oxime.mol2
hotpot/cheminfo/ChemData/coformers/acetylenedicarboxylic_acid.mol2
hotpot/cheminfo/ChemData/coformers/adipic_acid.mol2
hotpot/cheminfo/ChemData/coformers/alitame.mol2
hotpot/cheminfo/ChemData/coformers/apigenin.mol2
hotpot/cheminfo/ChemData/coformers/azelaic_acid.mol2
hotpot/cheminfo/ChemData/coformers/benzoic_acid.mol2
hotpot/cheminfo/ChemData/coformers/biotin.mol2
hotpot/cheminfo/ChemData/coformers/caprolactam.mol2
hotpot/cheminfo/ChemData/coformers/capsaicin.mol2
hotpot/cheminfo/ChemData/coformers/cholic_acid.mol2
hotpot/cheminfo/ChemData/coformers/citric_acid.mol2
hotpot/cheminfo/ChemData/coformers/ethylparaben.mol2
hotpot/cheminfo/ChemData/coformers/folic_acid.mol2
hotpot/cheminfo/ChemData/coformers/fumaric_acid.mol2
hotpot/cheminfo/ChemData/coformers/gentisic_acid.mol2
hotpot/cheminfo/ChemData/coformers/glutaric_acid.mol2
hotpot/cheminfo/ChemData/coformers/glycine.mol2
hotpot/cheminfo/ChemData/coformers/glycolic_acid.mol2
hotpot/cheminfo/ChemData/coformers/hesperetin.mol2
hotpot/cheminfo/ChemData/coformers/hippuric_acid.mol2
hotpot/cheminfo/ChemData/coformers/hydrocinnamic_acid.mol2
hotpot/cheminfo/ChemData/coformers/imidazole.mol2
hotpot/cheminfo/ChemData/coformers/isonicotinamide.mol2
hotpot/cheminfo/ChemData/coformers/ketoglutaric_acid.mol2
hotpot/cheminfo/ChemData/coformers/lactobionic_acid.mol2
hotpot/cheminfo/ChemData/coformers/lactose.mol2
hotpot/cheminfo/ChemData/coformers/maleic_acid.mol2
hotpot/cheminfo/ChemData/coformers/malic_acid.mol2
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hotpot/cheminfo/ChemData/coformers/maltitol.mol2
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hotpot/cheminfo/ChemData/coformers/methanesulfonic_acid.mol2
hotpot/cheminfo/ChemData/coformers/methylparaben.mol2
hotpot/cheminfo/ChemData/coformers/monobutyrin.mol2
hotpot/cheminfo/ChemData/coformers/nicotinamide.mol2
hotpot/cheminfo/ChemData/coformers/oxalic_acid.mol2
hotpot/cheminfo/ChemData/coformers/pamoic_acid.mol2
hotpot/cheminfo/ChemData/coformers/phthalamide.mol2
hotpot/cheminfo/ChemData/coformers/pimelic_acid.mol2
hotpot/cheminfo/ChemData/coformers/piperazine.mol2
hotpot/cheminfo/ChemData/coformers/propylparaben.mol2
hotpot/cheminfo/ChemData/coformers/pyrazine.mol2
hotpot/cheminfo/ChemData/coformers/riboflavin.mol2
hotpot/cheminfo/ChemData/coformers/saccharin.mol2
hotpot/cheminfo/ChemData/coformers/sorbic_acid.mol2
hotpot/cheminfo/ChemData/coformers/suberic_acid.mol2
hotpot/cheminfo/ChemData/coformers/succinic_acid.mol2
hotpot/cheminfo/ChemData/coformers/t-butylamine.mol2
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hotpot/cheminfo/ChemData/coformers/theophylline.mol2
hotpot/cheminfo/ChemData/coformers/thymidine.mol2
hotpot/cheminfo/ChemData/coformers/triphenylacetic_acid.mol2
hotpot/cheminfo/ChemData/coformers/urea.mol2
hotpot/cheminfo/ChemData/coformers/valerolactam.mol2
hotpot/cheminfo/ChemData/coformers/xanthine.mol2
hotpot/cheminfo/ChemData/solvent/1,1,1-trichloroethane.mol2
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hotpot/cheminfo/ChemData/solvent/1,1-diethoxypropane.mol2
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hotpot/cheminfo/ChemData/solvent/1,2-dichloroethane.mol2
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hotpot/cheminfo/ChemData/solvent/1,2-dimethoxyethane.mol2
hotpot/cheminfo/ChemData/solvent/1,4-dioxane.mol2
hotpot/cheminfo/ChemData/solvent/1-butanol.mol2
hotpot/cheminfo/ChemData/solvent/1-pentanol.mol2
hotpot/cheminfo/ChemData/solvent/1-propanol.mol2
hotpot/cheminfo/ChemData/solvent/2,2-dimethoxypropane.mol2
hotpot/cheminfo/ChemData/solvent/2-butanol.mol2
hotpot/cheminfo/ChemData/solvent/2-ethoxyethanol.mol2
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hotpot/cheminfo/ChemData/solvent/2-methyl-1-propanol.mol2
hotpot/cheminfo/ChemData/solvent/2-methyltetrahydrofuran.mol2
hotpot/cheminfo/ChemData/solvent/3-methyl-1-butanol.mol2
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hotpot/cheminfo/ChemData/solvent/N-methylpyrrolidone.mol2
hotpot/cheminfo/ChemData/solvent/THF.mol2
hotpot/cheminfo/ChemData/solvent/acetic_acid.mol2
hotpot/cheminfo/ChemData/solvent/acetone.mol2
hotpot/cheminfo/ChemData/solvent/acetonitrile.mol2
hotpot/cheminfo/ChemData/solvent/benzene.mol2
hotpot/cheminfo/ChemData/solvent/butylacetate.mol2
hotpot/cheminfo/ChemData/solvent/carbon_tetrachloride.mol2
hotpot/cheminfo/ChemData/solvent/chlorobenzene.mol2
hotpot/cheminfo/ChemData/solvent/chloroform.mol2
hotpot/cheminfo/ChemData/solvent/cumene.mol2
hotpot/cheminfo/ChemData/solvent/cyclohexane.mol2
hotpot/cheminfo/ChemData/solvent/diethylether.mol2
hotpot/cheminfo/ChemData/solvent/diisopropylamine.mol2
hotpot/cheminfo/ChemData/solvent/ethanol.mol2
hotpot/cheminfo/ChemData/solvent/ethyl_formate.mol2
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hotpot/cheminfo/ChemData/solvent/ethyleneglycol.mol2
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hotpot/cheminfo/ChemData/solvent/water.mol2
hotpot/cheminfo/MolProps/__init__.py
hotpot/cheminfo/MolProps/sol_med_prop.py
hotpot/cheminfo/_clib/__init__.py
hotpot/cheminfo/_clib/atom.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
hotpot/cheminfo/mol_assemble/fragment.py
hotpot/cheminfo/search/__init__.py
hotpot/cheminfo/search/_logic.py
hotpot/cheminfo/search/_logic_tuple.py
hotpot/cheminfo/search/_smarts.py
hotpot/cheminfo/search/fields.py
hotpot/cheminfo/search/logic.py
hotpot/cheminfo/search/logic2.py
hotpot/cheminfo/search/match_func.py
hotpot/cheminfo/search/search.py
hotpot/cheminfo/search/smarts.py
hotpot/cheminfo/search/smarts_parser/__init__.py
hotpot/cheminfo/search/smarts_parser/lexer.py
hotpot/cheminfo/search/smarts_parser/parser.py
hotpot/cheminfo/search/smarts_parser/tonx.py
hotpot/dataset/__init__.py
hotpot/dataset/utils.py
hotpot/dataset/ChemData/SMILES.txt
hotpot/dataset/ChemData/SMILES_med.txt
hotpot/dataset/ChemData/filled_electric.xlsx
hotpot/dataset/ChemData/logβ1.xlsx
hotpot/dataset/ChemData/examples/COF.xlsx
hotpot/dataset/ccdc_complex/__init__.py
hotpot/dataset/graphs/__init__.py
hotpot/dataset/graphs/spectrum.py
hotpot/dataset/lnqm/__init__.py
hotpot/dataset/lnqm/pyg_data.py
hotpot/dataset/tmqm/__init__.py
hotpot/dataset/tmqm/download.py
hotpot/dataset/uspto/__init__.py
hotpot/dataset/uspto/dowload.py
hotpot/main/__init__.py
hotpot/main/conversion.py
hotpot/main/ml_train.py
hotpot/main/optimize.py
hotpot/plugins/__init__.py
hotpot/plugins/ComplexFormer/__init__.py
hotpot/plugins/ComplexFormer/callbacks.py
hotpot/plugins/ComplexFormer/check.py
hotpot/plugins/ComplexFormer/config_task.py
hotpot/plugins/ComplexFormer/configs.py
hotpot/plugins/ComplexFormer/optim_config.py
hotpot/plugins/ComplexFormer/tools.py
hotpot/plugins/ComplexFormer/types.py
hotpot/plugins/ComplexFormer/data/__init__.py
hotpot/plugins/ComplexFormer/data/collate.py
hotpot/plugins/ComplexFormer/data/data.py
hotpot/plugins/ComplexFormer/data/data_module.py
hotpot/plugins/ComplexFormer/data/dataset.py
hotpot/plugins/ComplexFormer/data/loader.py
hotpot/plugins/ComplexFormer/data_process/__init__.py
hotpot/plugins/ComplexFormer/data_process/ccdc.py
hotpot/plugins/ComplexFormer/data_process/normalize_data.py
hotpot/plugins/ComplexFormer/data_process/sc_logk/__init__.py
hotpot/plugins/ComplexFormer/data_process/sc_logk/core.py
hotpot/plugins/ComplexFormer/data_process/sc_logk/data.py
hotpot/plugins/ComplexFormer/models/__init__.py
hotpot/plugins/ComplexFormer/models/_core.py
hotpot/plugins/ComplexFormer/models/attn.py
hotpot/plugins/ComplexFormer/models/cm.py
hotpot/plugins/ComplexFormer/models/graph.py
hotpot/plugins/ComplexFormer/models/loss.py
hotpot/plugins/ComplexFormer/models/metrics.py
hotpot/plugins/ComplexFormer/models/plot_makers.py
hotpot/plugins/ComplexFormer/models/predictor.py
hotpot/plugins/ComplexFormer/models/utils.py
hotpot/plugins/ComplexFormer/models/core/__init__.py
hotpot/plugins/ComplexFormer/models/core/_utils.py
hotpot/plugins/ComplexFormer/models/core/attn_core.py
hotpot/plugins/ComplexFormer/models/core/base.py
hotpot/plugins/ComplexFormer/models/core/cloud.py
hotpot/plugins/ComplexFormer/models/core/envs_encoder.py
hotpot/plugins/ComplexFormer/models/core/graph.py
hotpot/plugins/ComplexFormer/models/core/graph_core.py
hotpot/plugins/ComplexFormer/models/core/node_processor.py
hotpot/plugins/ComplexFormer/models/core/se3net.py
hotpot/plugins/ComplexFormer/run/__init__.py
hotpot/plugins/ComplexFormer/run/cv.py
hotpot/plugins/ComplexFormer/run/datacls.py
hotpot/plugins/ComplexFormer/run/run.py
hotpot/plugins/ComplexFormer/run/run_tools.py
hotpot/plugins/ComplexFormer/run/train.py
hotpot/plugins/ComplexFormer/tasks/__init__.py
hotpot/plugins/ComplexFormer/tasks/tasks.py
hotpot/plugins/DataGen/__init__.py
hotpot/plugins/DataGen/curve.py
hotpot/plugins/DataGen/samper_synthesizer.py
hotpot/plugins/PyG/__init__.py
hotpot/plugins/PyG/data/__init__.py
hotpot/plugins/PyG/data/_base.py
hotpot/plugins/PyG/data/ccdc.py
hotpot/plugins/PyG/data/consts.py
hotpot/plugins/PyG/data/tmqm.py
hotpot/plugins/PyG/data/utils.py
hotpot/plugins/ccdc_api/__init__.py
hotpot/plugins/ccdc_api/convert.py
hotpot/plugins/ccdc_api/miner.py
hotpot/plugins/ccdc_api/solvents.py
hotpot/plugins/ccdc_api/statistics.py
hotpot/plugins/dl/__init__.py
hotpot/plugins/dl/pytorch_func.py
hotpot/plugins/dl/function/__init__.py
hotpot/plugins/dl/function/base.py
hotpot/plugins/dl/function/graph.py
hotpot/plugins/dl/generate/__init__.py
hotpot/plugins/dl/generate/vae.py
hotpot/plugins/dl/graph/__init__.py
hotpot/plugins/dl/graph/gen_decoder.py
hotpot/plugins/ml/__init__.py
hotpot/plugins/ml/utils.py
hotpot/plugins/ml/wf.py
hotpot/plugins/ml/features/__init__.py
hotpot/plugins/ml/features/_features.py
hotpot/plugins/ml/features/elements/__init__.py
hotpot/plugins/ml/features/elements/elements.py
hotpot/plugins/ml/features/sol_media/__init__.py
hotpot/plugins/ml/features/solvents/__init__.py
hotpot/plugins/opti/__init__.py
hotpot/plugins/opti/params_space.py
hotpot/plugins/opti/beyes/__init__.py
hotpot/plugins/opti/beyes/opti.py
hotpot/plugins/opti/ev/__init__.py
hotpot/plugins/opti/ev/core.py
hotpot/plugins/opti/ev/func.py
hotpot/plugins/opti/exp_design/__init__.py
hotpot/plugins/opti/exp_design/core.py
hotpot/plugins/plots/__init__.py
hotpot/plugins/plots/base.py
hotpot/plugins/plots/colors.py
hotpot/plugins/plots/defaults.py
hotpot/plugins/plots/plotter.py
hotpot/plugins/plots/utils.py
hotpot/plugins/plots/plots/__init__.py
hotpot/plugins/plots/plots/base.py
hotpot/plugins/plots/plots/beyes.py
hotpot/plugins/plots/plots/general.py
hotpot/plugins/plots/plots/ml.py
hotpot/plugins/plots/plots/perodotable.py
hotpot/plugins/pubchem/__init__.py
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/plugins/zeoxx/__init__.py
hotpot/plugins/zeoxx/core.py
hotpot/utils/__init__.py
hotpot/utils/fmt_print.py
hotpot/utils/mp.py
hotpot/utils/tools.py
hotpot/utils/types.py
hotpot/utils/chem/__init__.py
hotpot/utils/chem/atom.py
hotpot/utils/configs/__init__.py
hotpot/utils/configs/logging_config.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_smart_parser.py
test/test_cheminfo/__init__.py
test/test_cheminfo/test_calculator.py
test/test_cheminfo/test_cbond.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_main/__init__.py
test/test_main/test_optimize.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
test/test_plugin/test_zeopp.py