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Dependencies
- aiohttp >=3.10.8
- attrs >=24.2.0
- certifi >=2025.4.26
- charset-normalizer >=3.3.2
- click >=8.2.1
- colorlog >=6.8.2
- configargparse >=1.7
- dcor >=0.6
- fsspec >=2024.10.0
- gmpy2 >=2.1.5
- graphviz >=0.20.3
- h5py >=3.11.0
- idna >=3.10
- imageio >=2.35.1
- ipython >=8.28.0
- joblib >=1.4.2
- jsonschema >=4.23.0
- lime >=0.2.0.1
- llvmlite >=0.43.0
- matplotlib >=3.9.2
- mpmath >=1.3.0
- networkx >=3.3
- numba >=0.60.0
- numpy >=1.26.4
- packaging >=25.0
- pandas >=2.2.3
- pillow >=10.4.0
- pingouin >=0.5.5
- pydantic >=2.11.4
- pydantic-settings >=2.9.1
- pyparsing >=3.1.4
- python-dateutil >=2.9.0
- python-dotenv >=1.1.0
- pytz >=2024.1
- pyyaml >=6.0.2
- requests >=2.32.3
- rich >=13.9.1
- rustworkx >=0.15.1
- scikit-image >=0.24.0
- scikit-learn >=1.5.2
- scipy >=1.14.1
- seaborn >=0.13.2
- six >=1.17.0
- snakemake-logger-plugin-snkmt >=0.1.6
- statsmodels >=0.14.3
- sympy >=1.13.3
- tifffile >=2024.9.20
- tqdm >=4.66.5
- typer >=0.15.3
- urllib3 >=2.2.3
62 optional dependencies
- biopython[all]
- biopython[docking]
- boto3[all]
- boto3[cloud]
- build[build]
- coverage[dev]
- cupy-cuda11x[gpu]
- cupy-cuda11x[all]
- detect-secrets[dev]
- dropbox[all]
- dropbox[cloud]
- furo[docs]
- google-cloud-storage[cloud]
- google-cloud-storage[all]
- mypy[dev]
- myst-parser[docs]
- openbabel[docking]
- openbabel[all]
- optuna[all]
- optuna[ml]
- optuna-dashboard[ml]
- optuna-dashboard[all]
- optuna-integration[all]
- optuna-integration[ml]
- pre-commit[dev]
- psycopg[db]
- psycopg[all]
- pymysql[all]
- pymysql[db]
- pytest[dev]
- pytest-cov[dev]
- pytest-order[dev]
- rdkit[docking]
- rdkit[all]
- setuptools[build]
- snakemake[all]
- snakemake[workflow]
- sphinx[docs]
- sphinx-argparse[docs]
- sphinx-rtd-theme[docs]
- spyrmsd[docking]
- spyrmsd[all]
- sqlalchemy[db]
- sqlalchemy[all]
- sqlalchemy-utils[db]
- sqlalchemy-utils[all]
- torch[all]
- torch[ml]
- torchaudio[all]
- torchaudio[ml]
- torchsummary[ml]
- torchsummary[all]
- torchvision[ml]
- torchvision[all]
- torchviz[ml]
- torchviz[all]
- twine[build]
- visualtorch[all]
- visualtorch[ml]
- wheel[build]
- xgboost[all]
- xgboost[ml]