requirements.txt

im-data-manager-job-utilities == 1.2.0
annotated-types==0.6.0
certifi==2023.11.17
charset-normalizer==3.3.2
coloredlogs==15.0.1
contourpy==1.2.0
cycler==0.12.1
dataclasses==0.6
filelock==3.13.1
flatbuffers==23.5.26
fonttools==4.45.1
fsspec==2023.10.0
fuzzywuzzy==0.18.0
huggingface-hub==0.19.4
humanfriendly==10.0
idna==3.6
jaqpotpy==1.0.104
Jinja2==3.1.2
joblib==1.3.2
kiwisolver==1.4.5
MarkupSafe==2.1.3
matplotlib==3.8.2
mordred==1.2.0
mpmath==1.3.0
networkx==2.8.8
numpy==1.26.2
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==2.18.1
nvidia-nvjitlink-cu12==12.3.101
nvidia-nvtx-cu12==12.1.105
onnx==1.15.0
onnxconverter-common==1.14.0
onnxruntime==1.16.3
packaging==23.2
pandas==2.1.3
Pillow==10.1.0
protobuf==3.20.2
psutil==5.9.6
pydantic==2.5.2
pydantic_core==2.14.5
PyJWT==2.8.0
pyparsing==3.1.1
PyTDC==0.4.1
python-dateutil==2.8.2
PyYAML==6.0.1
rdkit-pypi==2022.9.5
requests==2.31.0
scikit-learn==1.3.2
scipy==1.11.4
seaborn==0.13.0
six==1.16.0
skl2onnx==1.15.0
sympy==1.12
threadpoolctl==3.2.0
torch==2.1.1
#torch-cluster==1.6.3+pt21cpu
#torch-scatter==2.1.2+pt21cpu
#torch-sparse==0.6.18+pt21cpu
#torch-spline-conv==1.2.2+pt21cpu
#torch_geometric==2.4.0
#torchaudio==2.1.1
#torchvision==0.16.1
tqdm==4.66.1
triton==2.1.0
typing_extensions==4.8.0
tzdata==2023.3
urllib3==2.1.0