FROM python:3-slim AS builder LABEL maintainer="Navan Chauhan " \ org.label-schema.name="Curie Module" \ org.label-schema.description="https://navanchauhan.github.io/Curie" ENV DEBIAN_FRONTEND noninteractive RUN apt-get update && apt-get install -y \ git \ libopenbabel-dev \ libopenbabel6 \ pymol \ python3-distutils \ python3-lxml \ python3-openbabel \ python3-pymol \ python3-pip \ openbabel \ autodock-vina \ pandoc \ texlive-xetex \ imagemagick \ && apt-get clean && rm -rf /var/lib/apt/lists/* # Download PLIP source code WORKDIR /src RUN git clone https://github.com/navanchauhan/plip /src/source WORKDIR /src/source RUN python3 setup.py install RUN mv /src/source/plip /src/plip RUN rm -r /src/source WORKDIR /src/plip # scripts WORKDIR /src COPY scripts/ scripts/ RUN chmod +x /src/scripts/main.sh RUN python3 -m pip install untangle tabulate # execute tests WORKDIR /src/plip/test RUN chmod +x run_all_tests.sh RUN ./run_all_tests.sh # remove test files WORKDIR /src RUN rm -r /src/plip/test # set entry point to plipcmd.py #ENTRYPOINT ["python3", "/src/plip/plipcmd.py"] ENTRYPOINT [ "/src/scripts/main.sh" ]