File size: 1,186 Bytes
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channels:
- pyg
- nvidia
- pytorch
- conda-forge
- defaults
dependencies:
- python=3.9.18
- pip
- python-devtools
# Need older setuptools for openfold
- setuptools=69.5.1
# ProDy needs to be installed with conda
- prody==2.2.0
- scipy==1.12.0
# Need to install torch in order to build openfold, so install it first
- pip:
- --extra-index-url https://download.pytorch.org/whl/cu117
- --find-links https://pytorch-geometric.com/whl/torch-1.13.1+cu117.html
- torch==1.13.1+cu117
- dllogger @ git+https://github.com/NVIDIA/dllogger.git
- e3nn==0.5.1
- fair-esm[esmfold]==2.0.0
- networkx==2.8.4
- pandas==1.5.1
- pybind11==2.11.1
- pytorch-lightning==1.9.5
- rdkit==2022.03.3
- scikit-learn==1.1.0
- torch==1.13.1+cu117
- torch-cluster==1.6.0+pt113cu117
- torch-geometric==2.2.0
- torch-scatter==2.1.0+pt113cu117
- torch-sparse==0.6.16+pt113cu117
- torch-spline-conv==1.2.1+pt113cu117
- torchmetrics==0.11.0
- pip:
- openfold @ git+https://github.com/aqlaboratory/openfold.git@4b41059694619831a7db195b7e0988fc4ff3a307
- pip:
- gradio==3.50.*
- requests
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