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Dependencies
- accelerate <2.0.0,>=1.8.1
- antipickle <0.3.0,>=0.2.0
- ase ==3.24.0
- beartype <0.19.0,>=0.18.0
- biobb-vs <5.0.0,>=4.1.1
- biopython ==1.81
- biotite <0.40.0,>=0.39.0
- bokeh <4.0.0,>=3.0.3
- chardet <6.0.0,>=5.1.0
- chembl-structure-pipeline ==1.2.2
- click <9.0.0,>=8.1.7
- cuequivariance-ops-cu12 <0.6.0,>=0.5.0
- cuequivariance-ops-torch-cu12 <0.6.0,>=0.5.0
- cuequivariance-torch <0.6.0,>=0.5.0
- datasets <3.0.0,>=2.7.1
- deepspeed <0.18.0,>=0.17.1
- dm-tree <0.2.0,>=0.1.8
- e3nn <0.6.0,>=0.5.1
- evaluate <0.5.0,>=0.4.2
- fair-esm <3.0.0,>=2.0.0
- fairscale <0.5.0,>=0.4.13
- fuse-med-ml ==0.3.0
- gemmi <0.7.0,>=0.6.3
- gitpython <4.0.0,>=3.1.29
- h5py <4.0.0,>=3.10.0
- hydra-core <2.0.0,>=1.3.2
- icecream <3.0.0,>=2.1.3
- ipdb ==0.13.13
- jaxtyping <0.3.0,>=0.2.25
- lifelines ==0.30.0
- lightgbm <5.0.0,>=4.4.0
- llvmlite <0.42.0,>=0.41.0
- loguru <0.8.0,>=0.7.2
- mashumaro <4.0,>=3.14
- matplotlib <4.0.0,>=3.10.3
- mdanalysis <3.0.0,>=2.9.0
- meeko <0.6.0,>=0.5.1
- ml-collections <0.2.0,>=0.1.1
- modelcif <2.0,>=1.2
- numba <0.59.0,>=0.58.1
- numpy <2.0.0,>=1.26.3
- omegaconf <3.0.0,>=2.3.0
- openmm <9.0.0,>=8.3.0
- optuna ==4.2.0
- pandas <3.0.0,>=2.3.0
- pandera <0.23.0,>=0.22.1
- plotly <7.0.0,>=6.1.2
- pydantic <3.0.0,>=2.11.5
- pyfiglet <0.9,>=0.8.post1
- pytest <9.0.0,>=8.2.0
- pytorch-lightning <3.0.0,>=2.5.1.post0
- rdkit <2025.0.0,>=2024.3.2
- reprint <0.7.0,>=0.6.0
- scikit-learn ==1.4.1.post1
- scikit-optimize <0.10.0,>=0.9.0
- seaborn <0.14.0,>=0.13.2
- selfies ==2.2.0
- sentencepiece <0.2.0,>=0.1.97
- setuptools ==78.1.1
- skops <0.10.0,>=0.9.0
- spyrmsd <0.6.0,>=0.5.2
- swig <5.0.0,>=4.3.1
- tensorboard <3.0.0,>=2.19.0
- tensorboardx ==2.6.4
- torch-nl ==0.3
- transformers <5.0.0,>=4.25.1
- typed-argument-parser ==1.10.1
- umap-learn <0.6.0,>=0.5.3
- urllib3 ==1.26.18
- xgboost <2.0.0,>=1.7.5