requirements.txt

# ms-pred requirements
pathos
hyperopt
ray[air]
CairoSVG
git+https://github.com/ray-project/ray_lightning#ray_lightning
ipdb
omegaconf
torch_geometric==2.2.0  # fix version for graff-ms

# random pip packages
ms_entropy
spektral
# git+https://github.com/plpla/DeepCCS#egg=DeepCCS  # -> requires manual install
# go to repo and run `python core/setup.py install`

# graff-ms
pandarallel==1.6.4
torch==1.12.1 #+cu113 
torch_scatter==2.1.2 #+pt112+cu113 #+pt112cu113 --apparently none of these found? # fix this using pip install torch-scatter -f https://data.pyg.org/whl/torch-2.1.0+${CUDA}.html
pytorch_lightning==1.6.*
bioservices==1.11.2

# git+https://github.com/stefanseefeld/faber#egg=faber  # requires manual install
# go to repo and run `python setup.py install`

# other
# git+https://github.com/pnnl/darkchem#egg=darkchem

# also `brew install gcc`