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Dependencies
- alembic ==1.13.1
- anyio ==4.3.0
- argon2-cffi ==23.1.0
- argon2-cffi-bindings ==21.2.0
- arrow ==1.3.0
- asttokens ==2.4.1
- async-lru ==2.0.4
- attrs ==23.2.0
- babel ==2.14.0
- beautifulsoup4 ==4.12.3
- bleach ==6.1.0
- certifi ==2024.2.2
- cffi ==1.16.0
- charset-normalizer ==3.3.2
- chembl-structure-pipeline >=1.2.2
- colorlog ==6.8.2
- comm ==0.2.2
- contourpy ==1.2.1
- cycler ==0.12.1
- debugpy ==1.8.1
- decorator ==5.1.1
- defusedxml ==0.7.1
- executing ==2.0.1
- fastjsonschema ==2.19.1
- filelock ==3.13.4
- fonttools ==4.51.0
- fqdn ==1.5.1
- fsspec ==2024.3.1
- greenlet ==3.0.3
- h11 ==0.14.0
- httpcore ==1.0.5
- httpx ==0.27.0
- idna ==3.7
- ipykernel ==6.29.4
- ipython ==8.23.0
- ipywidgets ==8.1.2
- isoduration ==20.11.0
- jedi ==0.19.1
- jinja2 ==3.1.3
- joblib ==1.4.0
- json5 ==0.9.25
- jsonpointer ==2.4
- jsonschema ==4.21.1
- jsonschema-specifications ==2023.12.1
- jupyter ==1.0.0
- jupyter-client ==8.6.1
- jupyter-console ==6.6.3
- jupyter-core ==5.7.2
- jupyter-events ==0.10.0
- jupyterlab ==4.1.6
- jupyterlab-pygments ==0.3.0
- jupyterlab-server ==2.27.1
- jupyterlab-widgets ==3.0.10
- jupyter-lsp ==2.2.5
- jupyter-server ==2.14.0
- jupyter-server-terminals ==0.5.3
- kiwisolver ==1.4.5
- levenshtein >=0.27.1
- lightgbm ==4.3.0
- mako ==1.3.3
- markupsafe ==2.1.5
- matplotlib ==3.8.4
- matplotlib-inline ==0.1.7
- mistune ==3.0.2
- mpmath ==1.3.0
- msgpack ==1.0.8
- nbclient ==0.10.0
- nbconvert ==7.16.3
- nbformat ==5.10.4
- neovim ==0.3.1
- nest-asyncio ==1.6.0
- networkx ==3.3
- notebook ==7.1.3
- notebook-shim ==0.2.4
- numpy ==1.26.4
- nvidia-cublas-cu12 ==12.1.3.1
- nvidia-cuda-cupti-cu12 ==12.1.105
- nvidia-cuda-nvrtc-cu12 ==12.1.105
- nvidia-cuda-runtime-cu12 ==12.1.105
- nvidia-cudnn-cu12 ==8.9.2.26
- nvidia-cufft-cu12 ==11.0.2.54
- nvidia-curand-cu12 ==10.3.2.106
- nvidia-cusolver-cu12 ==11.4.5.107
- nvidia-cusparse-cu12 ==12.1.0.106
- nvidia-nccl-cu12 ==2.20.5
- nvidia-nvjitlink-cu12 ==12.4.127
- nvidia-nvtx-cu12 ==12.1.105
- optuna ==3.6.1
- overrides ==7.7.0
- packaging ==24.0
- pairwise-sequence-alignment >=1.0.3
- pandas ==2.2.2
- pandocfilters ==1.5.1
- parso ==0.8.4
- pexpect ==4.9.0
- pillow ==10.3.0
- platformdirs ==4.2.1
- polaris-lib ~=0.13
- prometheus-client ==0.20.0
- prompt-toolkit ==3.0.43
- psutil ==5.9.8
- psycopg2-binary >=2.9.10
- ptyprocess ==0.7.0
- pure-eval ==0.2.2
- pycparser ==2.22
- pydantic <3,>=2
- pygments ==2.17.2
- pyparsing ==3.1.2
- pytdc >=1.1.15
- python-dateutil ==2.9.0.post0
- python-json-logger ==2.0.7
- pytz ==2024.1
- pyyaml ==6.0.1
- pyzmq ==26.0.2
- qtconsole ==5.5.1
- qtpy ==2.4.1
- rdkit ==2023.9.5
- referencing ==0.35.0
- requests ==2.31.0
- rfc3339-validator ==0.1.4
- rfc3986-validator ==0.1.1
- rpds-py ==0.18.0
- scikit-learn ==1.4.2
- scipy ==1.13.0
- seaborn ==0.13.2
- send2trash ==1.8.3
- setuptools ==68.2.2
- six ==1.16.0
- sniffio ==1.3.1
- soupsieve ==2.5
- sqlalchemy <2.0
- stack-data ==0.6.3
- sympy ==1.12
- terminado ==0.18.1
- threadpoolctl ==3.4.0
- tinycss2 ==1.3.0
- torch ==2.3.0
- tornado ==6.4
- tqdm ==4.66.2
- traitlets ==5.14.3
- types-python-dateutil ==2.9.0.20240316
- typing-extensions >=4.12.0
- tzdata ==2024.1
- umap ==0.1.1
- uri-template ==1.3.0
- urllib3 ==2.2.1
- useful-rdkit-utils >=0.3.12
- wcwidth ==0.2.13
- webcolors ==1.13
- webencodings ==0.5.1
- websocket-client ==1.8.0
- wheel ==0.41.2
- widgetsnbextension ==4.0.10
- xgboost ==2.0.3