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FROM ubuntu:20.04 AS builder
LABEL maintainer="Navan Chauhan <navanchauhan@gmail.com>" \
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 \
&& apt-get clean && rm -rf /var/lib/apt/lists/*
# copy PLIP source code
WORKDIR /src
COPY plip/ plip/
RUN chmod +x plip/plipcmd.py
ENV PYTHONPATH $PYTHONPATH:/src
# execute tests
#WORKDIR /src/plip/test
#RUN chmod +x run_all_tests.sh
#RUN ./run_all_tests.sh
#WORKDIR /
# scripts
WORKDIR /src
COPY scripts/ scripts/
RUN chmod +x /src/scripts/main.sh
RUN python3 -m pip install untangle tabulate
# set entry point to plipcmd.py
#ENTRYPOINT ["python3", "/src/plip/plipcmd.py"]
ENTRYPOINT [ "/src/scripts/main.sh" ]
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