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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
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