.gitignore
LICENSE.txt
README.md
pyproject.toml
setup.cfg
assets/figure_1.png
data/ocelot_chromophore_v1.tar.xz
data/adme/ADME_HLM_test.csv
data/adme/ADME_HLM_train.csv
data/adme/ADME_MDR1_ER_test.csv
data/adme/ADME_MDR1_ER_train.csv
data/adme/ADME_RLM_test.csv
data/adme/ADME_RLM_train.csv
data/adme/ADME_Sol_test.csv
data/adme/ADME_Sol_train.csv
data/adme/ADME_hPPB_test.csv
data/adme/ADME_hPPB_train.csv
data/adme/ADME_rPPB_test.csv
data/adme/ADME_rPPB_train.csv
data/az/az_no_rdkit.csv
data/az/train_test_idxs.pickle
data/doyle/doyle_FullCV_01.csv
data/doyle/doyle_FullCV_02.csv
data/doyle/doyle_FullCV_03.csv
data/doyle/doyle_FullCV_04.csv
data/doyle/doyle_FullCV_05.csv
data/doyle/doyle_FullCV_06.csv
data/doyle/doyle_FullCV_07.csv
data/doyle/doyle_FullCV_08.csv
data/doyle/doyle_FullCV_09.csv
data/doyle/doyle_FullCV_10.csv
data/doyle/doyle_Test1.csv
data/doyle/doyle_Test2.csv
data/doyle/doyle_Test3.csv
data/doyle/doyle_Test4.csv
data/moleculenet/bace.csv.xz
data/moleculenet/bbbp.csv.xz
data/moleculenet/clintox.csv.xz
data/moleculenet/esol.csv.xz
data/moleculenet/freesolv.csv.xz
data/moleculenet/hiv.csv.xz
data/moleculenet/lipo.csv.xz
data/moleculenet/muv.csv.xz
data/moleculenet/qm7.csv.xz
data/moleculenet/qm8.csv.xz
data/moleculenet/qm9.csv.xz
data/moleculenet/sider.csv.xz
data/moleculenet/tox21.csv.xz
evaluation/run_adme.sh
evaluation/run_molnet.sh
evaluation/run_ocelot.sh
evaluation/run_pdbbind.sh
evaluation/run_rxn.sh
example/binding_affinity_prediction.ipynb
example/property_prediction.ipynb
example/reaction_yield_prediction.ipynb
scripts/molnet_test_runner.py
scripts/preprocess_pdbbind.py
src/molsetrep/__init__.py
src/molsetrep.egg-info/PKG-INFO
src/molsetrep.egg-info/SOURCES.txt
src/molsetrep.egg-info/dependency_links.txt
src/molsetrep.egg-info/not-zip-safe
src/molsetrep.egg-info/requires.txt
src/molsetrep.egg-info/top_level.txt
src/molsetrep/data/__init__.py
src/molsetrep/data/pdbbind_featurizer.py
src/molsetrep/encoders/__init__.py
src/molsetrep/encoders/common.py
src/molsetrep/encoders/dual_set_encoder.py
src/molsetrep/encoders/encoder.py
src/molsetrep/encoders/graph_encoder.py
src/molsetrep/encoders/ligand_prot_encoder.py
src/molsetrep/encoders/ligand_prot_pair_encoder.py
src/molsetrep/encoders/rxn_graph_encoder.py
src/molsetrep/encoders/rxn_set_encoder.py
src/molsetrep/encoders/single_set_encoder.py
src/molsetrep/internals/__init__.py
src/molsetrep/internals/data_manager.py
src/molsetrep/metrics/__init__.py
src/molsetrep/metrics/auprc.py
src/molsetrep/models/__init__.py
src/molsetrep/models/dual_sr.py
src/molsetrep/models/gine.py
src/molsetrep/models/gnn.py
src/molsetrep/models/mlp.py
src/molsetrep/models/set_rep.py
src/molsetrep/models/set_transformer.py
src/molsetrep/models/sr.py
src/molsetrep/models/sr_gnn.py
src/molsetrep/models/triple_sr.py
src/molsetrep/utils/__init__.py
src/molsetrep/utils/converters.py
src/molsetrep/utils/datasets.py