numpy>=1.20.3
pandas>=1.4.3
tqdm>=4.65
requests>=2.32.4
rdkit>=2022.3.1
scikit-learn>=1.2.2
xgboost>=2.0.0
lightgbm>=4.0.0

[all]
ChemicalDice[deployment,descriptors,training]

[deployment]
fastapi>=0.100.0
uvicorn>=0.20.0
pydantic>=2.0.0
torch>=2.2.1
huggingface-hub>=0.20.0

[descriptors]
signaturizer==1.1.14
descriptastorus==2.6.1
mordred==1.2.0
transformers==4.40.1
multitasking==0.0.11
psutil>=6.0.0

[training]
torch>=2.2.1
h5py>=3.13.0
huggingface-hub>=0.20.0
