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d9114a44ae
Also add web app code for simple gradio app. Refine requirements.txt/environment.yml. Automatically download models if not present.
41 lines
1.2 KiB
YAML
41 lines
1.2 KiB
YAML
name: diffdock
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channels:
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- pyg
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- nvidia
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- pytorch
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- conda-forge
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- defaults
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dependencies:
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- python=3.9.18
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- pip
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# Need to install torch in order to build openfold, so install it first
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- pip:
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- --extra-index-url https://download.pytorch.org/whl/cu117
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- --find-links https://pytorch-geometric.com/whl/torch-1.13.1+cu117.html
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- torch==1.13.1+cu117
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- pip:
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- --extra-index-url https://download.pytorch.org/whl/cu117
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- --find-links https://pytorch-geometric.com/whl/torch-1.13.1+cu117.html
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- dllogger @ git+https://github.com/NVIDIA/dllogger.git
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- e3nn==0.5.0
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- fair-esm[esmfold]==2.0.0
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- networkx==2.8.4
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- openfold @ git+https://github.com/aqlaboratory/openfold.git@4b41059694619831a7db195b7e0988fc4ff3a307
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- pandas==1.5.1
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- prody==2.2.0
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- prody==2.2.0
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- pybind11==2.11.1
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- rdkit==2022.03.3
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- scikit-learn==1.1.0
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- scipy==1.12.0
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- torch==1.13.1+cu117
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- torch-cluster==1.6.0+pt113cu117
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- torch-geometric==2.2.0
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- torch-scatter==2.1.0+pt113cu117
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- torch-sparse==0.6.16+pt113cu117
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- torch-spline-conv==1.2.1+pt113cu117
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- torchmetrics==0.11.0
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- pip:
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- gradio==3.50.*
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- requests
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