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Running
| name: dockformer-venv | |
| channels: | |
| - conda-forge | |
| - pytorch | |
| dependencies: | |
| - python=3.9 | |
| # - libgcc=7.2 | |
| - setuptools=59.5.0 | |
| - pip | |
| - numpy==1.21 | |
| - scipy==1.7 | |
| # - openmm=7.7 | |
| # - pdbfixer | |
| # - cudatoolkit==11.3.* | |
| - lightning=2.* | |
| - biopython==1.79 | |
| - PyYAML==5.4.1 | |
| - requests | |
| - tqdm==4.62.2 | |
| - typing-extensions | |
| - wandb==0.12.21 | |
| - modelcif==0.7 | |
| - awscli | |
| - ml-collections | |
| - aria2 | |
| - rdkit | |
| - git | |
| - pytorch::pytorch=2.3.0 | |
| - pip: | |
| # - torch==2.3.0 --index-url https://download.pytorch.org/whl/cu118 | |
| - dm-tree==0.1.6 | |
| # - git+https://github.com/NVIDIA/dllogger.git | |
| - gradio | |
| - gradio_molecule3d | |
| - numpy==1.21 | |