requirements_docker_GPU.txt

setuptools
biopandas==0.4.1
biopython==1.79
brotlipy==0.7.0
e3nn==0.5.0
Jinja2==3.1.2
joblib==1.2.0
MarkupSafe==2.1.1
mkl-fft==1.3.1
mkl-service==2.4.0
mpmath==1.2.1
networkx==2.8.7
opt-einsum==3.3.0
opt-einsum-fx==0.1.4
packaging==21.3
pandas==1.5.0
Pillow==9.2.0
pyaml==21.10.1
pyparsing==3.0.9
python-dateutil==2.8.2
pytz==2022.4
PyYAML==6.0
rdkit-pypi==2022.3.5
scikit-learn==1.1.2
scipy==1.9.1
spyrmsd==0.5.2
sympy==1.11.1
threadpoolctl==3.1.0
tqdm==4.64.1