# deep learning
# Install with conda
# torch>=2.0
# torch_geometric
lightning>=2.0
torchmetrics
transformers
scikit-learn
dgl
dgllife

# configuration and utilities
hydra-core
hydra-colorlog
hydra-optuna-sweeper
hydra-submitit-launcher
pandas
pre-commit
rich
pytest
tensorboard

# model-specific requirements
subword-nmt  # MolTrans
tape_proteins  # TransformerCPI2
fair-esm  # CoaDTI-pro
# apex # recommended by TAPE-BERT

# feature extraction
rdkit
mordred
networkx>=3.0
mhfp
# tmap