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requirements.txt
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# This file was autogenerated by uv via the following command:
# uv pip compile pyproject.toml -o requirements.txt
absl-py==2.1.0
# via tensorboard
aiohappyeyeballs==2.4.4
# via aiohttp
aiohttp==3.11.11
# via fsspec
aiosignal==1.3.2
# via aiohttp
asttokens==3.0.0
# via stack-data
attrs==24.3.0
# via aiohttp
biopython==1.84
# via ncamol (pyproject.toml)
comm==0.2.2
# via
# ipykernel
# ipywidgets
contourpy==1.3.1
# via matplotlib
cycler==0.12.1
# via matplotlib
debugpy==1.8.11
# via ipykernel
decorator==5.1.1
# via ipython
executing==2.1.0
# via stack-data
filelock==3.16.1
# via
# torch
# triton
fonttools==4.55.3
# via matplotlib
frozenlist==1.5.0
# via
# aiohttp
# aiosignal
fsspec==2024.12.0
# via
# lightning
# pytorch-lightning
# torch
grpcio==1.68.1
# via tensorboard
h5py==3.12.1
# via ncamol (pyproject.toml)
idna==3.10
# via yarl
ipykernel==6.29.5
# via ncamol (pyproject.toml)
ipython==8.31.0
# via
# ipykernel
# ipywidgets
ipywidgets==8.1.5
# via k3d
isort==5.13.2
# via ncamol (pyproject.toml)
jedi==0.19.2
# via ipython
jinja2==3.1.5
# via torch
joblib==1.4.2
# via scikit-learn
jupyter-client==8.6.3
# via ipykernel
jupyter-core==5.7.2
# via
# ipykernel
# jupyter-client
jupyterlab-widgets==3.0.13
# via ipywidgets
k3d==2.16.1
# via ncamol (pyproject.toml)
kiwisolver==1.4.8
# via matplotlib
lightning==2.5.0.post0
# via ncamol (pyproject.toml)
lightning-utilities==0.11.9
# via
# lightning
# pytorch-lightning
# torchmetrics
markdown==3.7
# via tensorboard
markdown-it-py==3.0.0
# via rich
markupsafe==3.0.2
# via
# jinja2
# werkzeug
matplotlib==3.10.0
# via ncamol (pyproject.toml)
matplotlib-inline==0.1.7
# via
# ipykernel
# ipython
mdurl==0.1.2
# via markdown-it-py
mpmath==1.3.0
# via sympy
msgpack==1.1.0
# via k3d
multidict==6.1.0
# via
# aiohttp
# yarl
nest-asyncio==1.6.0
# via ipykernel
networkx==3.4.2
# via torch
numpy==2.2.1
# via
# biopython
# contourpy
# h5py
# k3d
# matplotlib
# pandas
# rdkit
# scikit-learn
# scipy
# tensorboard
# torchmetrics
nvidia-cublas-cu12==12.4.5.8
# via
# nvidia-cudnn-cu12
# nvidia-cusolver-cu12
# torch
nvidia-cuda-cupti-cu12==12.4.127
# via torch
nvidia-cuda-nvrtc-cu12==12.4.127
# via torch
nvidia-cuda-runtime-cu12==12.4.127
# via torch
nvidia-cudnn-cu12==9.1.0.70
# via torch
nvidia-cufft-cu12==11.2.1.3
# via torch
nvidia-curand-cu12==10.3.5.147
# via torch
nvidia-cusolver-cu12==11.6.1.9
# via torch
nvidia-cusparse-cu12==12.3.1.170
# via
# nvidia-cusolver-cu12
# torch
nvidia-nccl-cu12==2.21.5
# via torch
nvidia-nvjitlink-cu12==12.4.127
# via
# nvidia-cusolver-cu12
# nvidia-cusparse-cu12
# torch
nvidia-nvtx-cu12==12.4.127
# via torch
packaging==24.2
# via
# ipykernel
# lightning
# lightning-utilities
# matplotlib
# pytorch-lightning
# tensorboard
# torchmetrics
pandas==2.2.3
# via ncamol (pyproject.toml)
parso==0.8.4
# via jedi
pexpect==4.9.0
# via ipython
pillow==11.0.0
# via
# matplotlib
# rdkit
platformdirs==4.3.6
# via jupyter-core
prompt-toolkit==3.0.48
# via ipython
propcache==0.2.1
# via
# aiohttp
# yarl
protobuf==5.29.2
# via tensorboard
psutil==6.1.1
# via ipykernel
ptyprocess==0.7.0
# via pexpect
pure-eval==0.2.3
# via stack-data
pygments==2.18.0
# via
# ipython
# rich
pyparsing==3.2.0
# via matplotlib
python-dateutil==2.9.0.post0
# via
# jupyter-client
# matplotlib
# pandas
python-dotenv==1.0.1
# via ncamol (pyproject.toml)
pytorch-lightning==2.5.0.post0
# via lightning
pytz==2024.2
# via pandas
pyyaml==6.0.2
# via
# lightning
# pytorch-lightning
pyzmq==26.2.0
# via
# ipykernel
# jupyter-client
rdkit==2024.3.6
# via ncamol (pyproject.toml)
rich==13.9.4
# via ncamol (pyproject.toml)
ruff==0.8.4
# via ncamol (pyproject.toml)
scikit-learn==1.6.0
# via ncamol (pyproject.toml)
scipy==1.14.1
# via
# ncamol (pyproject.toml)
# scikit-learn
setuptools==75.6.0
# via
# lightning-utilities
# tensorboard
six==1.17.0
# via
# python-dateutil
# tensorboard
stack-data==0.6.3
# via ipython
sympy==1.13.1
# via torch
tensorboard==2.18.0
# via ncamol (pyproject.toml)
tensorboard-data-server==0.7.2
# via tensorboard
threadpoolctl==3.5.0
# via scikit-learn
torch==2.5.1
# via
# lightning
# pytorch-lightning
# torchmetrics
torchmetrics==1.6.1
# via
# lightning
# pytorch-lightning
tornado==6.4.2
# via
# ipykernel
# jupyter-client
tqdm==4.67.1
# via
# lightning
# pytorch-lightning
traitlets==5.14.3
# via
# comm
# ipykernel
# ipython
# ipywidgets
# jupyter-client
# jupyter-core
# k3d
# matplotlib-inline
# traittypes
traittypes==0.2.1
# via k3d
triton==3.1.0
# via torch
typing-extensions==4.12.2
# via
# ipython
# lightning
# lightning-utilities
# pytorch-lightning
# torch
tzdata==2024.2
# via pandas
wcwidth==0.2.13
# via prompt-toolkit
werkzeug==3.1.3
# via tensorboard
widgetsnbextension==4.0.13
# via ipywidgets
yarl==1.18.3
# via aiohttp