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requirements-linux-64.lock
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requirements-linux-64.lock
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#
# This file is autogenerated by pip-compile with Python 3.10
# by the following command:
#
# pip-compile --extra-index-url=https://download.pytorch.org/whl/cu121 --extra-index-url=https://pypi.anaconda.org/OpenEye/simple --output-file=requirements-linux-64.lock pyproject.toml
#
--extra-index-url https://download.pytorch.org/whl/cu121
--extra-index-url https://pypi.anaconda.org/OpenEye/simple
absl-py==2.1.0
# via tensorboard
annotated-types==0.6.0
# via pydantic
certifi==2024.2.2
# via requests
charset-normalizer==3.3.2
# via requests
chemprop==1.5.2
# via reinvent (pyproject.toml)
cloudpickle==3.0.0
# via hyperopt
contourpy==1.2.1
# via matplotlib
cycler==0.12.1
# via matplotlib
descriptastorus==2.6.1
# via reinvent (pyproject.toml)
docstring-parser==0.16
# via typed-argument-parser
exceptiongroup==1.2.0
# via pytest
filelock==3.13.4
# via
# torch
# triton
fonttools==4.51.0
# via matplotlib
fsspec==2024.3.1
# via torch
funcy==2.0
# via reinvent (pyproject.toml)
future==1.0.0
# via hyperopt
grpcio==1.62.1
# via tensorboard
hyperopt==0.2.7
# via chemprop
idna==3.7
# via requests
iniconfig==2.0.0
# via pytest
jinja2==3.1.3
# via
# torch
joblib==1.4.0
# via scikit-learn
kiwisolver==1.4.5
# via matplotlib
markdown==3.6
# via tensorboard
markupsafe==2.1.5
# via
# jinja2
# werkzeug
matplotlib==3.8.4
# via
# chemprop
# reinvent (pyproject.toml)
mmpdb==2.1
# via reinvent (pyproject.toml)
molvs==0.1.1
# via reinvent (pyproject.toml)
mpmath==1.3.0
# via sympy
mypy-extensions==1.0.0
# via typing-inspect
networkx==3.3
# via
# hyperopt
# torch
numpy==1.26.4
# via
# chemprop
# contourpy
# descriptastorus
# hyperopt
# matplotlib
# pandas
# rdkit
# reinvent (pyproject.toml)
# scikit-learn
# scipy
# tensorboard
# tensorboardx
# torchvision
# xarray
nvidia-cublas-cu12==12.1.3.1
# via
# nvidia-cudnn-cu12
# nvidia-cusolver-cu12
# torch
nvidia-cuda-cupti-cu12==12.1.105
# via torch
nvidia-cuda-nvrtc-cu12==12.1.105
# via torch
nvidia-cuda-runtime-cu12==12.1.105
# via torch
nvidia-cudnn-cu12==9.1.0.70
# via torch
nvidia-cufft-cu12==11.0.2.54
# via torch
nvidia-curand-cu12==10.3.2.106
# via torch
nvidia-cusolver-cu12==11.4.5.107
# via torch
nvidia-cusparse-cu12==12.1.0.106
# 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
nvidia-nvtx-cu12==12.1.105
# via torch
openeye-toolkits==2023.2.3
# via reinvent (pyproject.toml)
packaging==24.0
# via
# matplotlib
# pytest
# tensorboardx
# xarray
pandas==2.2.2
# via
# chemprop
# pandas-flavor
# reinvent (pyproject.toml)
# xarray
pandas-flavor==0.6.0
# via
# chemprop
# descriptastorus
pillow==10.3.0
# via
# matplotlib
# rdkit
# reinvent (pyproject.toml)
# torchvision
pluggy==1.4.0
# via pytest
protobuf==5.26.1
# via
# tensorboard
# tensorboardx
py4j==0.10.9.7
# via hyperopt
pydantic==2.7.0
# via reinvent (pyproject.toml)
pydantic-core==2.18.1
# via pydantic
pyparsing==3.1.2
# via matplotlib
pytest==8.1.1
# via
# pytest-mock
# reinvent (pyproject.toml)
pytest-mock==3.14.0
# via reinvent (pyproject.toml)
python-dateutil==2.9.0.post0
# via
# matplotlib
# pandas
python-dotenv==1.0.1
# via reinvent (pyproject.toml)
pytz==2024.1
# via pandas
pyyaml==6.0.1
# via reinvent (pyproject.toml)
rdkit==2023.9.5
# via
# descriptastorus
# reinvent (pyproject.toml)
requests==2.31.0
# via
# reinvent (pyproject.toml)
# requests-mock
requests-mock==1.12.1
# via reinvent (pyproject.toml)
scipy==1.13.0
# via
# chemprop
# descriptastorus
# hyperopt
# reinvent (pyproject.toml)
# scikit-learn
six==1.16.0
# via
# hyperopt
# molvs
# python-dateutil
# tensorboard
sympy==1.13.1
# via torch
tenacity==8.2.3
# via reinvent (pyproject.toml)
tensorboard==2.17.1
# via reinvent (pyproject.toml)
tensorboard-data-server==0.7.2
# via tensorboard
tensorboardx==2.6.2.2
# via chemprop
threadpoolctl==3.4.0
# via scikit-learn
tomli==2.0.1
# via
# pytest
# reinvent (pyproject.toml)
torch==2.5.1+cu121
# via
# chemprop
# reinvent (pyproject.toml)
# torchvision
torchvision==0.20.1+cu121
# via reinvent (pyproject.toml)
tqdm==4.66.2
# via
# chemprop
# hyperopt
# reinvent (pyproject.toml)
triton>3.0.0
# via torch
typed-argument-parser==1.10.0
# via chemprop
typing-extensions==4.11.0
# via
# pydantic
# pydantic-core
# reinvent (pyproject.toml)
# torch
# typing-inspect
typing-inspect==0.9.0
# via typed-argument-parser
tzdata==2024.1
# via pandas
urllib3==2.2.1
# via requests
werkzeug==3.0.2
# via
# tensorboard
xarray==2024.3.0
# via pandas-flavor
xxhash==3.4.1
# via reinvent (pyproject.toml)
# The following packages are considered to be unsafe in a requirements file:
# setuptools