README.md
pyproject.toml
src/app.py
src/core.py
src/data_manager.py
src/downloads_manager.py
src/embeddings_preprocess.py
src/hub.py
src/model_extra_args.py
src/morehub.py
src/runner.py
src/benchmarks/__init__.py
src/benchmarks/benchmark_bo.py
src/benchmarks/benchmark_gp.py
src/benchmarks/bo_widget.py
src/benchmarks/gp_regressor_widget.py
src/benchmarks/BO/acquisition.py
src/benchmarks/BO/bayesian_optimisation_over_molecules.py
src/benchmarks/BO/bo_runner.py
src/benchmarks/BO/config.py
src/benchmarks/BO/input_manager.py
src/benchmarks/BO/launcher.py
src/benchmarks/BO/main.py
src/benchmarks/BO/requirements.txt
src/benchmarks/BO/results.py
src/benchmarks/BO/surrogate.py
src/benchmarks/BO/utils.py
src/benchmarks/BO/visualization.py
src/benchmarks/BO/ui/__init__.py
src/benchmarks/BO/ui/bo_ui.py
src/benchmarks/GP_regressor/__init__.py
src/benchmarks/GP_regressor/kernel.py
src/benchmarks/GP_regressor/launcher.py
src/benchmarks/GP_regressor/main.py
src/benchmarks/GP_regressor/requirements.txt
src/benchmarks/GP_regressor/run_gp.py
src/benchmarks/GP_regressor/split_data.py
src/benchmarks/GP_regressor/train.py
src/benchmarks/GP_regressor/ui/GP_regressorui.ui
src/benchmarks/GP_regressor/ui/__init__.py
src/benchmarks/GP_regressor/ui/gp_regressor.py
src/benchmarks/GP_regressor/ui/icons/folder.png
src/benchmarks/GP_regressor/ui/icons/run.png
src/metadata/__init__.py
src/metadata/CHEMBERTA/CHEMBERTA.json
src/metadata/CHEMBERTA/__init__.py
src/metadata/CHEMBERTA/embeddings.py
src/metadata/CHEMBERTA/fallback_requirements.txt
src/metadata/CHEMBERTA/model_cache.json
src/metadata/CHEMBERTA/requirements_extra.txt
src/metadata/CHEMBERTA/requirements_frozen.txt
src/metadata/CHEMBERTA/setup.py
src/metadata/CHEMBERTA/patches/paths.json
src/metadata/CHEMFM/CHEMFM.json
src/metadata/CHEMFM/__init__.py
src/metadata/CHEMFM/embeddings.py
src/metadata/CHEMFM/fallback_requirements.txt
src/metadata/CHEMFM/model_cache.json
src/metadata/CHEMFM/requirements_extra.txt
src/metadata/CHEMFM/requirements_frozen.txt
src/metadata/CHEMFM/setup.py
src/metadata/CHEMFM/patches/paths.json
src/metadata/CHEMFORMER/CHEMFORMER.json
src/metadata/CHEMFORMER/__init__.py
src/metadata/CHEMFORMER/embeddings.py
src/metadata/CHEMFORMER/fallback_requirements.txt
src/metadata/CHEMFORMER/model_cache.json
src/metadata/CHEMFORMER/requirements_extra.txt
src/metadata/CHEMFORMER/requirements_frozen.txt
src/metadata/CHEMFORMER/setup.py
src/metadata/CHEMFORMER/patches/paths.json
src/metadata/CHEMGPT/CHEMGPT.json
src/metadata/CHEMGPT/__init__.py
src/metadata/CHEMGPT/embeddings.py
src/metadata/CHEMGPT/fallback_requirements.txt
src/metadata/CHEMGPT/model_cache.json
src/metadata/CHEMGPT/requirements_extra.txt
src/metadata/CHEMGPT/requirements_frozen.txt
src/metadata/CHEMGPT/setup.py
src/metadata/CHEMGPT/patches/paths.json
src/metadata/CLAMP/CLAMP.json
src/metadata/CLAMP/__init__.py
src/metadata/CLAMP/embeddings.py
src/metadata/CLAMP/fallback_requirements.txt
src/metadata/CLAMP/model_cache.json
src/metadata/CLAMP/requirements_extra.txt
src/metadata/CLAMP/requirements_frozen.txt
src/metadata/CLAMP/setup.py
src/metadata/CLAMP/patches/paths.json
src/metadata/CLAMP/patches/pretrained.py
src/metadata/COATI/COATI.json
src/metadata/COATI/__init__.py
src/metadata/COATI/embeddings.py
src/metadata/COATI/fallback_requirements.txt
src/metadata/COATI/model_cache.json
src/metadata/COATI/requirements_extra.txt
src/metadata/COATI/requirements_frozen.txt
src/metadata/COATI/setup.py
src/metadata/COATI/patches/coati.py
src/metadata/COATI/patches/paths.json
src/metadata/COULOMB/COULOMB.json
src/metadata/COULOMB/__init__.py
src/metadata/COULOMB/embeddings.py
src/metadata/COULOMB/fallback_requirements.txt
src/metadata/COULOMB/model_cache.json
src/metadata/COULOMB/requirements_extra.txt
src/metadata/COULOMB/requirements_frozen.txt
src/metadata/COULOMB/setup.py
src/metadata/COULOMB/patches/paths.json
src/metadata/COULOMB/runtime_support/format_converter.py
src/metadata/GEM/GEM.json
src/metadata/GEM/__init__.py
src/metadata/GEM/embeddings.py
src/metadata/GEM/fallback_requirements.txt
src/metadata/GEM/model_cache.json
src/metadata/GEM/requirements_extra.txt
src/metadata/GEM/requirements_frozen.txt
src/metadata/GEM/setup.py
src/metadata/GEM/patches/paths.json
src/metadata/GRAPHFP/GRAPHFP.json
src/metadata/GRAPHFP/__init__.py
src/metadata/GRAPHFP/embeddings.py
src/metadata/GRAPHFP/fallback_requirements.txt
src/metadata/GRAPHFP/model_cache.json
src/metadata/GRAPHFP/requirements_extra.txt
src/metadata/GRAPHFP/requirements_frozen.txt
src/metadata/GRAPHFP/setup.py
src/metadata/GRAPHFP/patches/paths.json
src/metadata/GRAPHORMER/GRAPHORMER.json
src/metadata/GRAPHORMER/__init__.py
src/metadata/GRAPHORMER/embeddings.py
src/metadata/GRAPHORMER/fallback_requirements.txt
src/metadata/GRAPHORMER/model_cache.json
src/metadata/GRAPHORMER/requirements_extra.txt
src/metadata/GRAPHORMER/requirements_frozen.txt
src/metadata/GRAPHORMER/setup.py
src/metadata/GRAPHORMER/patches/paths.json
src/metadata/GROVER/GROVER.json
src/metadata/GROVER/__init__.py
src/metadata/GROVER/embeddings.py
src/metadata/GROVER/fallback_requirements.txt
src/metadata/GROVER/model_cache.json
src/metadata/GROVER/requirements_extra.txt
src/metadata/GROVER/requirements_frozen.txt
src/metadata/GROVER/setup.py
src/metadata/GROVER/patches/paths.json
src/metadata/MAT/MAT.json
src/metadata/MAT/__init__.py
src/metadata/MAT/embeddings.py
src/metadata/MAT/fallback_requirements.txt
src/metadata/MAT/model_cache.json
src/metadata/MAT/requirements_extra.txt
src/metadata/MAT/requirements_frozen.txt
src/metadata/MAT/setup.py
src/metadata/MAT/patches/paths.json
src/metadata/MOL2VEC/MOL2VEC.json
src/metadata/MOL2VEC/__init__.py
src/metadata/MOL2VEC/embeddings.py
src/metadata/MOL2VEC/fallback_requirements.txt
src/metadata/MOL2VEC/model_cache.json
src/metadata/MOL2VEC/requirements_extra.txt
src/metadata/MOL2VEC/requirements_frozen.txt
src/metadata/MOL2VEC/setup.py
src/metadata/MOL2VEC/patches/paths.json
src/metadata/MOLBERT/MOLBERT.json
src/metadata/MOLBERT/__init__.py
src/metadata/MOLBERT/embeddings.py
src/metadata/MOLBERT/fallback_requirements.txt
src/metadata/MOLBERT/model_cache.json
src/metadata/MOLBERT/requirements_extra.txt
src/metadata/MOLBERT/requirements_frozen.txt
src/metadata/MOLBERT/setup.py
src/metadata/MOLBERT/patches/base.py
src/metadata/MOLBERT/patches/paths.json
src/metadata/MOLBERT/patches/setup.py
src/metadata/MOLBERT/patches/tasks.py
src/metadata/MOLCLR/MOLCLR.json
src/metadata/MOLCLR/__init__.py
src/metadata/MOLCLR/embeddings.py
src/metadata/MOLCLR/fallback_requirements.txt
src/metadata/MOLCLR/model_cache.json
src/metadata/MOLCLR/requirements_extra.txt
src/metadata/MOLCLR/requirements_frozen.txt
src/metadata/MOLCLR/setup.py
src/metadata/MOLCLR/patches/paths.json
src/metadata/MOLFORMER/MOLFORMER.json
src/metadata/MOLFORMER/__init__.py
src/metadata/MOLFORMER/embeddings.py
src/metadata/MOLFORMER/fallback_requirements.txt
src/metadata/MOLFORMER/model_cache.json
src/metadata/MOLFORMER/requirements_extra.txt
src/metadata/MOLFORMER/requirements_frozen.txt
src/metadata/MOLFORMER/setup.py
src/metadata/MOLFORMER/patches/paths.json
src/metadata/MOLGEN/MOLGEN.json
src/metadata/MOLGEN/__init__.py
src/metadata/MOLGEN/embeddings.py
src/metadata/MOLGEN/fallback_requirements.txt
src/metadata/MOLGEN/model_cache.json
src/metadata/MOLGEN/requirements_extra.txt
src/metadata/MOLGEN/requirements_frozen.txt
src/metadata/MOLGEN/setup.py
src/metadata/MOLGEN/patches/paths.json
src/metadata/MOLR/MOLR.json
src/metadata/MOLR/__init__.py
src/metadata/MOLR/embeddings.py
src/metadata/MOLR/fallback_requirements.txt
src/metadata/MOLR/model_cache.json
src/metadata/MOLR/requirements_extra.txt
src/metadata/MOLR/requirements_frozen.txt
src/metadata/MOLR/setup.py
src/metadata/MOLR/patches/paths.json
src/metadata/MORGAN/MORGAN.json
src/metadata/MORGAN/__init__.py
src/metadata/MORGAN/embeddings.py
src/metadata/MORGAN/fallback_requirements.txt
src/metadata/MORGAN/model_cache.json
src/metadata/MORGAN/requirements_extra.txt
src/metadata/MORGAN/requirements_frozen.txt
src/metadata/MORGAN/setup.py
src/metadata/MORGAN/patches/paths.json
src/metadata/NOVOMOLGEN/NOVOMOLGEN.json
src/metadata/NOVOMOLGEN/__init__.py
src/metadata/NOVOMOLGEN/embeddings.py
src/metadata/NOVOMOLGEN/fallback_requirements.txt
src/metadata/NOVOMOLGEN/model_cache.json
src/metadata/NOVOMOLGEN/requirements_extra.txt
src/metadata/NOVOMOLGEN/requirements_frozen.txt
src/metadata/NOVOMOLGEN/setup.py
src/metadata/NOVOMOLGEN/patches/paths.json
src/metadata/RMAT/RMAT.json
src/metadata/RMAT/__init__.py
src/metadata/RMAT/embeddings.py
src/metadata/RMAT/fallback_requirements.txt
src/metadata/RMAT/model_cache.json
src/metadata/RMAT/requirements_extra.txt
src/metadata/RMAT/requirements_frozen.txt
src/metadata/RMAT/setup.py
src/metadata/RMAT/patches/paths.json
src/metadata/SELFIESTED/SELFIESTED.json
src/metadata/SELFIESTED/__init__.py
src/metadata/SELFIESTED/embeddings.py
src/metadata/SELFIESTED/fallback_requirements.txt
src/metadata/SELFIESTED/model_cache.json
src/metadata/SELFIESTED/requirements_extra.txt
src/metadata/SELFIESTED/requirements_frozen.txt
src/metadata/SELFIESTED/setup.py
src/metadata/SELFIESTED/patches/paths.json
src/metadata/SELFORMER/SELFORMER.json
src/metadata/SELFORMER/__init__.py
src/metadata/SELFORMER/embeddings.py
src/metadata/SELFORMER/fallback_requirements.txt
src/metadata/SELFORMER/model_cache.json
src/metadata/SELFORMER/requirements_extra.txt
src/metadata/SELFORMER/requirements_frozen.txt
src/metadata/SELFORMER/setup.py
src/metadata/SELFORMER/patches/paths.json
src/metadata/SIMSON/SIMSON.json
src/metadata/SIMSON/__init__.py
src/metadata/SIMSON/embeddings.py
src/metadata/SIMSON/fallback_requirements.txt
src/metadata/SIMSON/model_cache.json
src/metadata/SIMSON/requirements_extra.txt
src/metadata/SIMSON/requirements_frozen.txt
src/metadata/SIMSON/setup.py
src/metadata/SIMSON/patches/paths.json
src/morehub.egg-info/PKG-INFO
src/morehub.egg-info/SOURCES.txt
src/morehub.egg-info/dependency_links.txt
src/morehub.egg-info/entry_points.txt
src/morehub.egg-info/requires.txt
src/morehub.egg-info/top_level.txt
src/ui/__init__.py
src/ui/mainui.py
src/ui/mainui.ui
src/ui/new_data_form.py
src/ui/v0_mainui.py
src/ui/icons/folder.png
src/ui/icons/run.png
src/universal_templates/__init__.py
src/universal_templates/embeddings_preprocess.py