| name: allogen | |
| channels: | |
| - pytorch | |
| - nvidia | |
| - conda-forge | |
| - bioconda | |
| - defaults | |
| dependencies: | |
| - python=3.10 | |
| - pip | |
| # Core scientific stack | |
| - numpy>=1.24 | |
| - scipy>=1.10 | |
| - pandas>=2.0 | |
| - scikit-learn>=1.3 | |
| - pyyaml>=6.0 | |
| - tqdm>=4.65 | |
| - matplotlib>=3.7 | |
| # PyTorch (CUDA 11.8; change pytorch-cuda to match your driver, or drop for CPU-only) | |
| - pytorch>=2.0 | |
| - pytorch-cuda=11.8 | |
| # Protein structure | |
| - biopython>=1.80 | |
| - mdtraj>=1.9 | |
| # pip-only extras | |
| - pip: | |
| - einops>=0.6.0 | |
| - wandb>=0.12.0 | |
| - fair-esm>=2.0.0 | |