ocdocker

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Author: Artur Duque Rossi
Summary: OCDocker is a Python package for molecular docking automation, virtual screening and AI consensus scoring.
Latest version: 0.15.4
Required dependencies: configargparse | joblib | packaging | pydantic | pydantic-settings | pyyaml | requests | rich | tqdm
Optional dependencies: biopython | boto3 | build | colorcet | coverage | cupy-cuda11x | dcor | detect-secrets | dropbox | fastapi | fsspec | furo | gmpy2 | google-cloud-storage | graphviz | h5py | httpx | imageio | ipython | lightgbm | lime | llvmlite | matplotlib | mcp | mpmath | mypy | myst-parser | networkx | numba | numpy | openbabel-wheel | optuna | optuna-dashboard | optuna-integration | pandas | pdb2pqr | pillow | pingouin | pre-commit | psycopg | py-mini-racer | pymysql | pytest | pytest-cov | pytest-order | rdkit | ruff | rustworkx | scikit-image | scikit-learn | scipy | seaborn | setuptools | shap | six | snakemake | snakemake-logger-plugin-snkmt | sphinx | sphinx-argparse | sphinx-rtd-theme | spyrmsd | sqlalchemy | sqlalchemy-utils | starlette | statsmodels | sympy | tifffile | torch | torchaudio | torchsummary | torchvision | torchviz | twine | uvicorn | visualtorch | wheel | xgboost

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