| name: PepGLAD | |
| channels: | |
| - pytorch | |
| - nvidia | |
| - bioconda | |
| - pyg | |
| - salilab | |
| - conda-forge | |
| - defaults | |
| dependencies: | |
| - python=3.9 | |
| - pytorch::pytorch=1.13.1 | |
| - pytorch::pytorch-cuda=11.7 | |
| - nvidia::cudatoolkit=11.7.0 | |
| - pyg::pytorch-scatter | |
| - mkl=2024.0.0 | |
| - salilab::dssp | |
| - anaconda::libboost=1.73.0 | |
| - mmseqs2 | |
| - openmm=8.0.0 | |
| - pdbfixer | |
| - pip | |
| - pip: | |
| - biopython==1.80 | |
| - rdkit-pypi==2022.3.5 | |
| - ray | |
| - sympy | |
| - scipy | |
| - freesasa | |
| - tensorboard | |
| - pyyaml | |
| - tqdm |