themap

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Author: Hosein Fooladi
License: MIT
Summary: Package for task hardness estimation for molecular activity prediction
Latest version: 0.5.0
Required dependencies: click | datamol | dpu-utils | h5py | numpy | pandas | pydantic | pyyaml | rdkit | scikit-learn | scipy | tqdm
Optional dependencies: adjusttext | biopython | celluloid | chembl-webresource-client | dgl | dgllife | esm | geomloss | ipycache | ipywidgets | isort | jupyterlab | markdown-include | matplotlib | mdx-truly-sane-lists | mike | mkdocs | mkdocs-jupyter | mkdocs-material | mkdocs-material-extensions | mkdocstrings | mkdocstrings-python | molfeat | munkres | mypy | nbconvert | nbstripout | numba | opentsne | pot | pre-commit | psutil | pykeops | pytest | pytest-cov | pytest-dotenv | pytest-timeout | pytest-xdist | pytz | ruff | seaborn | sentence-transformers | torch | torch-geometric | torchaudio | torchvision | umap-learn | watermark

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