PyYaml
scipy
ml_collections
tqdm
pandas
dm-tree
rdkit
biopython==1.83
modelcif==0.7
biotite==1.0.1
scikit-learn
scikit-learn-extra
deepspeed==0.14.4
protobuf==3.20.2
icecream
ipdb
wandb
numpy==1.26.3
matplotlib==3.9.2
ipywidgets
py3Dmol
nvidia-cublas-cu12
torch==2.3.1
