hassanmohsin/rdkit-openbabel repository overview

FROM hassanmohsin/rdkit-ubuntu:latest

ENV DEBIAN_FRONTEND noninteractive

RUN apt-get update

WORKDIR /usr/local
RUN wget https://github.com/openbabel/openbabel/archive/openbabel-3-1-1.tar.gz
RUN tar -xvf openbabel-3-1-1.tar.gz && rm -f openbabel-3-1-1.tar.gz
RUN mv openbabel-openbabel-3-1-1 openbabel
WORKDIR openbabel
RUN mkdir build
WORKDIR build
RUN cmake ../ -DPYTHON_BINDINGS=ON -DPYTHON_EXECUTABLE=/usr/bin/python3
RUN make -j24 && make install
ENV PYTHONPATH "$PYTHONPATH:/usr/local/lib"
WORKDIR /home

docker run --rm hassanmohsin/rdkit-openbabel:latest obabel
docker run --rm -it hassanmohsin/rdkit-openbabel:latest python3