Docker image for tensorflow-gpu with RDKit.
As RDKit does not provide pip repository for installation on virtualenv, this is a docker image for rdkit with tensorflow-gpu. By building rdkit from the source inside docker, rdkit packages are obtained and transferred to working docker image.
Upgrading rdkit version from 2018.09 to 2019.03.2 additionally requires libboost-iostreams.
Changing the python verion PYTHON_INCLUDE_DIR=/usr/include/python3.5 to other breaks the build.
Executing rdkit requires boost 1.62.0, however tensorflow/tensorflow:latest-gpu-py3 is built over ubuntu xenial. When apt-get install libboost, it installs 1.58.0 rather than 1.62.0. Therefore, I used personal PPA to obtain 1.62.0 for xenial, which is ppa:bkryza/onedata-deps-gcc7.
When executed, libstdc++.so.6: version 'GLIBCXX_3.4.22' not found occurs. It is fixed by adding additional ppa:ubuntu-toolchain-r/test and installation of gcc-4.9, libstdc++6.