tensorflow-gpu RDKit dockerfile

Dockerfile

FROM tobycheese/cuda:9.0-cudnn7-devel-ubuntu18.04

LABEL maintainer "zdx <1053090638@qq.com>"

WORKDIR /root

# python 3.6
RUN apt-get update &&\
    apt-get install python3.6 -y &&\
    ln -s /usr/bin/python3.6 /usr/bin/python &&\
    ln -s /usr/bin/python3.6 /usr/bin/python3

ENV PATH=/usr/bin/:$PATH
RUN apt-get install python3-pip -y
RUN pip3 install tensorflow-gpu==1.10.0

# rdkit install
RUN apt-get install -y --no-install-recommends libcairo2-dev cmake libboost-dev libboost-python-dev \
    libfreetype6-dev libboost-system-dev libboost-serialization-dev libboost-iostreams-dev wget && \
    pip3 install -i https://pypi.tuna.tsinghua.edu.cn/simple pillow && \
    wget https://gitlab.com/libeigen/eigen/-/archive/3.4.0/eigen-3.4.0.tar.bz2 && \
    tar -xf eigen-3.4.0.tar.bz2 && cd eigen-3.4.0 && mkdir build_dir && cd build_dir \
    && cmake .. && make install && \
    wget https://github.com/rdkit/rdkit/archive/refs/tags/Release_2021_03_5.tar.gz && \
    tar -xf Release_2021_03_5.tar.gz && \
    cd rdkit-Release_2021_03_5 && mkdir build && cd build && cmake -DPy_ENABLE_SHARED=1 -DRDK_INSTALL_INTREE=OFF \
    -DCMAKE_INSTALL_PREFIX=/usr -DRDK_INSTALL_STATIC_LIBS=OFF -DRDK_BUILD_CPP_TESTS=ON \
    -DRDK_BUILD_CAIRO_SUPPORT=ON -DRDK_BUILD_INCHI_SUPPORT=ON -DRDK_BUILD_AVALON_SUPPORT=ON \
    -DRDK_BUILD_CAIRO_SUPPORT=ON -DPYTHON_EXECUTABLE=/usr/bin/python3.6 .. && make -j 10 && make install
 
# clean
RUN rm -rf /root/* && rm -rf /var/lib/apt/lists/* &&  rm -rf /root/.cache/pip/http

Makefile

image_name=docker.yfish.x/rdkit-2021.03.5-tensorflow-1.10.cuda-9.0-cudnn7-ubuntu18.04
tag_name=v1.0

all:
	docker login docker.yfish.x
	docker build --tag ${image_name}:${tag_name} .
	docker tag ${image_name}:${tag_name} ${image_name}:latest
	docker push ${image_name}:latest
	docker push ${image_name}:${tag_name}