.gitignore
.gitmodules
MANIFEST.in
README.md
__init__.py
pyproject.toml
requirements.txt
setup.py
update_main.sh
version.txt
.github/workflows/python-publish.yml
hdl/__init__.py
hdl/_version.py
hdl/args/__init__.py
hdl/args/loss_args.py
hdl/controllers/__init__.py
hdl/controllers/al/__init__.py
hdl/controllers/al/al.py
hdl/controllers/al/dispatcher.py
hdl/controllers/al/feedback.py
hdl/controllers/explain/__init__.py
hdl/controllers/explain/shapley.py
hdl/controllers/explain/subgraphx.py
hdl/controllers/predictors/gin_predictor.py
hdl/controllers/predictors/rxn_predictor.py
hdl/controllers/predictors/torch_predictor.py
hdl/controllers/train/__init__.py
hdl/controllers/train/rxn_train.py
hdl/controllers/train/train.py
hdl/controllers/train/train_ginet.py
hdl/controllers/train/trainer_base.py
hdl/controllers/train/trainer_iterative.py
hdl/data/__init__.py
hdl/data/to_mols.py
hdl/data/dataset/__init__.py
hdl/data/dataset/base_dataset.py
hdl/data/dataset/utils.py
hdl/data/dataset/fp/__init__.py
hdl/data/dataset/fp/fp_dataset.py
hdl/data/dataset/graph/__init__.py
hdl/data/dataset/graph/chiral.py
hdl/data/dataset/graph/gin.py
hdl/data/dataset/graph/molnet.py
hdl/data/dataset/loaders/__init__.py
hdl/data/dataset/loaders/chiral_graph.py
hdl/data/dataset/loaders/general.py
hdl/data/dataset/loaders/spliter.py
hdl/data/dataset/loaders/collate_funcs/__init__.py
hdl/data/dataset/loaders/collate_funcs/fp.py
hdl/data/dataset/loaders/collate_funcs/rxn.py
hdl/data/dataset/samplers/__init__.py
hdl/data/dataset/samplers/chiral.py
hdl/data/dataset/seq/__init__.py
hdl/data/dataset/seq/rxn_dataset.py
hdl/features/__init__.py
hdl/features/vocab.txt
hdl/features/fp/__init__.py
hdl/features/fp/features_generators.py
hdl/features/graph/__init__.py
hdl/features/graph/featurization.py
hdl/features/utils/__init__.py
hdl/features/utils/utils.py
hdl/include/add2.h
hdl/kernel/add2_kernel.cu
hdl/kernel/test
hdl/kernel/test.cu
hdl/layers/__init__.py
hdl/layers/general/__init__.py
hdl/layers/general/gp.py
hdl/layers/general/linear.py
hdl/layers/graph/__init__.py
hdl/layers/graph/chiral_graph.py
hdl/layers/graph/gcn.py
hdl/layers/graph/gin.py
hdl/layers/graph/tetra.py
hdl/layers/graph/transformer.py
hdl/layers/sequential/__init__.py
hdl/metric_loss/__init__.py
hdl/metric_loss/loss.py
hdl/metric_loss/metric.py
hdl/metric_loss/multi_label.py
hdl/metric_loss/nt_xent.py
hdl/models/__init__.py
hdl/models/chiral_gnn.py
hdl/models/fast_transformer.py
hdl/models/ginet.py
hdl/models/linear.py
hdl/models/model_dict.py
hdl/models/norm_flows.py
hdl/models/optim_dict.py
hdl/models/rxn.py
hdl/models/utils.py
hdl/ops/__init__.py
hdl/ops/utils.py
hdl/optims/__init__.py
hdl/optims/nadam.py
hdl/pytorch/add2_ops.cpp
hdl/utils/__init__.py
hdl/utils/chemical_tools/__init__.py
hdl/utils/chemical_tools/query_info.py
hdl/utils/chemical_tools/sdf.py
hdl/utils/database_tools/__init__.py
hdl/utils/database_tools/connect.py
hdl/utils/general/__init__.py
hdl/utils/general/glob.py
hdl/utils/llm/__init__.py
hdl/utils/llm/chat.py
hdl/utils/schedulers/__init__.py
hdl/utils/schedulers/norm_lr.py
hjxdl.egg-info/PKG-INFO
hjxdl.egg-info/SOURCES.txt
hjxdl.egg-info/dependency_links.txt
hjxdl.egg-info/requires.txt
hjxdl.egg-info/top_level.txt