Dockerfile_gpu

FROM pytorch/pytorch:1.9.0-cuda11.1-cudnn8-devel
SHELL ["/bin/bash", "-c"]

RUN apt-key adv --fetch-keys http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1604/x86_64/3bf863cc.pub
RUN apt-get update --allow-releaseinfo-change && apt-get -y install gcc g++ make curl git
RUN conda install -c pytorch torchserve=0.3.1
RUN conda install -c conda-forge openjdk=11 rdkit=2021.03.1
RUN pip install setuptools tqdm OpenNMT-py==1.2.0 networkx==2.5 pebble
RUN pip install dgl-cu111 -f https://data.dgl.ai/wheels/repo.html
RUN pip install dgllife==0.2.6
RUN pip install epam.indigo

ENV CUDA_CODE cu111
ENV GPU_FLAG 1
ENV TORCH_VER 1.9.0
ENV DGLBACKEND pytorch

RUN pip install torch-scatter==2.0.9 -f https://data.pyg.org/whl/torch-${TORCH_VER}+${CUDA_CODE}.html
RUN pip install torch-sparse==0.6.12 -f https://data.pyg.org/whl/torch-${TORCH_VER}+${CUDA_CODE}.html
RUN pip install torch-cluster==1.5.9 -f https://data.pyg.org/whl/torch-${TORCH_VER}+${CUDA_CODE}.html
RUN pip install torch-spline-conv==1.2.1 -f https://data.pyg.org/whl/torch-${TORCH_VER}+${CUDA_CODE}.html
RUN pip install torch-geometric==2.2
RUN pip install torch-model-archiver

WORKDIR /app
COPY . /app/openretro
WORKDIR /app/openretro

# GLN installation
ENV TORCH_CUDA_ARCH_LIST "5.2 6.0 6.1 7.0 7.5 8.0 8.6+PTX"
RUN cd ./models/gln_model && pip install -e .

# RDChiral installation
# Deprecated: RUN pip install -e "git://github.com/connorcoley/rdchiral.git#egg=rdchiral"
RUN pip install rdchiral

EXPOSE 8080 8081 8082