LICENSE
MANIFEST.in
README.md
__init__.py
__main__.py
_main.py
cli.py
exceptions.py
grid_search.py
network_refer.yaml
optimize.py
pyproject.toml
./__init__.py
./__main__.py
./_main.py
./cli.py
./exceptions.py
./grid_search.py
./network_refer.yaml
./optimize.py
./_Data/AGENTS.md
./_Data/Aqsoldb.csv
./_Data/BradleyMP.csv
./_Data/Lipophilicity.csv
./_Data/README.md
./_Data/__init__.py
./_Data/optical.csv
./_Data/test.csv
./networks/AFP_model.py
./networks/AFPwithSolv_model.py
./networks/DMPNN_model.py
./networks/DMPNNwithSolv_model.py
./networks/GAT_model.py
./networks/GATwithSolv_model.py
./networks/GCN_model.py
./networks/GCNwithSolv_model.py
./networks/GC_model.py
./networks/ISATPM_model.py
./networks/ISATPN_model.py
./networks/ISAT_model.py
./networks/MPNN_model.py
./networks/MPNNwithSolv_model.py
./networks/__init__.py
./networks/base.py
./networks/registry.py
./networks/src/AFP.py
./networks/src/BiDropout.py
./networks/src/DMPNN.py
./networks/src/GAT.py
./networks/src/GC.py
./networks/src/GCN.py
./networks/src/ISAT.py
./networks/src/Linear.py
./networks/src/MPNN.py
./networks/src/SolventLayer.py
./networks/src/__init__.py
./networks/src/distGCN.py
./networks/src/pyg_hetero.py
./src/PostProcessor.py
./src/__init__.py
./src/Analyzer/ISAAnalyzer.py
./src/Analyzer/ISAPNAnalyzer.py
./src/Analyzer/ISAwSAnalyzer.py
./src/Analyzer/MolAnalyzer.py
./src/Analyzer/__init__.py
./src/Analyzer/core.py
./src/Analyzer/factory.py
./src/Analyzer/interpretation.py
./src/Analyzer/results.py
./src/DataManager/ISADataManager.py
./src/DataManager/MolDataManager.py
./src/DataManager/__init__.py
./src/DataManager/contracts.py
./src/DataManager/Dataset/GraphDataset.py
./src/DataManager/Dataset/ISAGraphDataset.py
./src/DataManager/Dataset/__init__.py
./src/DataManager/GraphGenerator/ISAGraphGenerator.py
./src/DataManager/GraphGenerator/MolGraphGenerator.py
./src/DataManager/GraphGenerator/__init__.py
./src/NetworkManager/ISANetworkManager.py
./src/NetworkManager/NetworkManager.py
./src/NetworkManager/__init__.py
./src/TrainManager/ISATrainManager.py
./src/TrainManager/TrainManager.py
./src/TrainManager/__init__.py
./src/TrainManager/callbacks.py
./src/api/__init__.py
./src/api/command.py
./src/api/errors.py
./src/api/legacy_grid_search.py
./src/api/optimization.py
./src/api/training.py
./src/utils/PATH.py
./src/utils/__init__.py
./src/utils/argparser.py
./src/utils/checkpointing.py
./src/utils/config_resolution.py
./src/utils/config_validation.py
./src/utils/csv_validation.py
./src/utils/data_quality.py
./src/utils/featureizer.py
./src/utils/functional_group.csv
./src/utils/graph_cache.py
./src/utils/leaderboard.py
./src/utils/metrics.py
./src/utils/module_loader.py
./src/utils/output.py
./src/utils/reproducibility.py
./src/utils/run_manifest.py
./src/utils/scaler.py
./src/utils/sculptor.py
./src/utils/splitting.py
./src/utils/supportfile_saver.py
./src/utils/tools.py
./src/utils/transfer_learning.py
D4CMPP2.egg-info/PKG-INFO
D4CMPP2.egg-info/SOURCES.txt
D4CMPP2.egg-info/dependency_links.txt
D4CMPP2.egg-info/entry_points.txt
D4CMPP2.egg-info/requires.txt
D4CMPP2.egg-info/top_level.txt
_Data/AGENTS.md
_Data/Aqsoldb.csv
_Data/BradleyMP.csv
_Data/Lipophilicity.csv
_Data/README.md
_Data/__init__.py
_Data/optical.csv
_Data/test.csv
examples/AGENTS.md
examples/README.md
examples/custom_network.py
examples/ISA/segment.py
examples/assets/tiny_numeric.csv
examples/cli/README.md
examples/experiments/01_compare.py
examples/experiments/02_optimize.py
examples/experiments/03_legacy_grid_search.py
examples/extensions/01_callbacks.py
examples/extensions/02_custom_network_training.py
examples/extensions/03_numeric_inputs.py
examples/inference/01_prediction.py
examples/inference/02_csv_prediction.py
examples/inference/03_uncertainty_ensemble.py
examples/inference/04_isa_interpretation.py
examples/integration/README.md
examples/integration/common.py
examples/integration/run_all.py
examples/integration/solvent_analyzer.py
examples/integration/transfer_learning.py
examples/training/01_basic_cpu.py
examples/training/02_solvent.py
examples/training/03_multitarget.py
examples/training/04_splitting_reproducibility.py
examples/training/05_isa.py
examples/training/06_saved_model_modes.py
examples/training/07_model_families.py
networks/AFP_model.py
networks/AFPwithSolv_model.py
networks/DMPNN_model.py
networks/DMPNNwithSolv_model.py
networks/GAT_model.py
networks/GATwithSolv_model.py
networks/GCN_model.py
networks/GCNwithSolv_model.py
networks/GC_model.py
networks/ISATPM_model.py
networks/ISATPN_model.py
networks/ISAT_model.py
networks/MPNN_model.py
networks/MPNNwithSolv_model.py
networks/__init__.py
networks/base.py
networks/registry.py
networks/src/AFP.py
networks/src/BiDropout.py
networks/src/DMPNN.py
networks/src/GAT.py
networks/src/GC.py
networks/src/GCN.py
networks/src/ISAT.py
networks/src/Linear.py
networks/src/MPNN.py
networks/src/SolventLayer.py
networks/src/__init__.py
networks/src/distGCN.py
networks/src/pyg_hetero.py
src/PostProcessor.py
src/__init__.py
src/Analyzer/ISAAnalyzer.py
src/Analyzer/ISAPNAnalyzer.py
src/Analyzer/ISAwSAnalyzer.py
src/Analyzer/MolAnalyzer.py
src/Analyzer/__init__.py
src/Analyzer/core.py
src/Analyzer/factory.py
src/Analyzer/interpretation.py
src/Analyzer/results.py
src/DataManager/ISADataManager.py
src/DataManager/MolDataManager.py
src/DataManager/__init__.py
src/DataManager/contracts.py
src/DataManager/Dataset/GraphDataset.py
src/DataManager/Dataset/ISAGraphDataset.py
src/DataManager/Dataset/__init__.py
src/DataManager/GraphGenerator/ISAGraphGenerator.py
src/DataManager/GraphGenerator/MolGraphGenerator.py
src/DataManager/GraphGenerator/__init__.py
src/NetworkManager/ISANetworkManager.py
src/NetworkManager/NetworkManager.py
src/NetworkManager/__init__.py
src/TrainManager/ISATrainManager.py
src/TrainManager/TrainManager.py
src/TrainManager/__init__.py
src/TrainManager/callbacks.py
src/api/__init__.py
src/api/command.py
src/api/errors.py
src/api/legacy_grid_search.py
src/api/optimization.py
src/api/training.py
src/utils/PATH.py
src/utils/__init__.py
src/utils/argparser.py
src/utils/checkpointing.py
src/utils/config_resolution.py
src/utils/config_validation.py
src/utils/csv_validation.py
src/utils/data_quality.py
src/utils/featureizer.py
src/utils/functional_group.csv
src/utils/graph_cache.py
src/utils/leaderboard.py
src/utils/metrics.py
src/utils/module_loader.py
src/utils/output.py
src/utils/reproducibility.py
src/utils/run_manifest.py
src/utils/scaler.py
src/utils/sculptor.py
src/utils/splitting.py
src/utils/supportfile_saver.py
src/utils/tools.py
src/utils/transfer_learning.py
tests/test_cli_packaging.py
tests/test_config_validation.py
tests/test_csv_data_manager_validation.py
tests/test_csv_validation.py
tests/test_custom_network.py
tests/test_data_fixture.py
tests/test_example_model_compatibility.py
tests/test_examples_syntax.py
tests/test_failure_behavior.py
tests/test_failure_contracts.py
tests/test_gcn_end_to_end.py
tests/test_graph_alignment.py
tests/test_heavy_smoke.py
tests/test_network_abc.py
tests/test_network_persistence.py
tests/test_optimize.py
tests/test_path_utils.py
tests/test_public_contracts.py
tests/test_pyg_data_contract.py
tests/test_pyg_dmpnn_afp.py
tests/test_pyg_gcn.py
tests/test_pyg_isa_models.py
tests/test_pyg_mpnn_gat.py
tests/test_runtime_environment.py
tests/test_scaler_alignment.py
tests/test_solvent_analyzer_end_to_end.py
tests/test_state_dict_contract.py
tests/test_t3_checkpoint_policy.py
tests/test_t3_data_quality.py
tests/test_t3_dataset_contract_matrix.py
tests/test_t3_graph_cache_integrity.py
tests/test_t3_grid_search.py
tests/test_t3_leaderboard.py
tests/test_t3_registry_smoke_matrix.py
tests/test_t3_reproducibility.py
tests/test_t3_run_manifest.py
tests/test_t3_scaffold_split.py
tests/test_t3_transfer_learning.py
tests/test_t4_analyzer_core.py
tests/test_t5_callbacks.py
tests/test_t5_config_resolution.py
tests/test_t5_errors_logging.py
tests/test_t5_import_discovery.py
tests/test_t5_manager_contracts.py
tests/test_t5_verbose_output.py
tests/test_t6_ci_contract.py
tests/test_t7_cycle_audit.py