setup.sh

TORCH_VER=1.6.0
CUDA_VER=10.1
CUDA_CODE=cu101

conda create -n rxnebm python=3.6 tensorflow-gpu=1.14 tqdm pathlib typing scipy pandas joblib -y
conda activate rxnebm

conda install -y pytorch=${TORCH_VER} torchvision cudatoolkit=${CUDA_VER} torchtext -c pytorch
conda install -y rdkit -c rdkit

pip install --no-binary :all: nmslib
pip install crem gdown OpenNMT-py==1.2.0 networkx==2.5 gast==0.2.2

# install rdchiral (needed by retrosim)
pip install -e "git://github.com/connorcoley/rdchiral.git#egg=rdchiral"

# install torch geometric
pip install torch-scatter -f https://pytorch-geometric.com/whl/torch-${TORCH_VER}+${CUDA_CODE}.html
pip install torch-sparse -f https://pytorch-geometric.com/whl/torch-${TORCH_VER}+${CUDA_CODE}.html
pip install torch-cluster -f https://pytorch-geometric.com/whl/torch-${TORCH_VER}+${CUDA_CODE}.html
pip install torch-spline-conv -f https://pytorch-geometric.com/whl/torch-${TORCH_VER}+${CUDA_CODE}.html
pip install torch-geometric

# install gln as a package, must install on a machine with CUDA to enable CUDA GPU ops
cd ./rxnebm/proposer/GLN_original
pip install -e .
cd ../../..