diff --git a/Dockerfile b/Dockerfile index bc7c7ae..9d3da9e 100644 --- a/Dockerfile +++ b/Dockerfile @@ -1,86 +1,23 @@ -FROM ubuntu:18.04 AS builder - -ARG OPENBABEL_TAG="openbabel-3-0-0" -ARG RDKIT_TAG="Release_2019_09_3" -ARG MMTF_TAG="v1.0.0" -ARG PYMOL_TAG="v2.3.0" +FROM debian:stable LABEL maintainer="PharmAI GmbH " \ org.label-schema.name="PLIP: The Protein-Ligand Interaction Profiler" \ org.label-schema.description="https://www.doi.org/10.1093/nar/gkv315" +ENV DEBIAN_FRONTEND=noninteractive RUN apt-get update && apt-get install -y \ - cmake \ - git \ - g++ \ - imagemagick \ - libboost-all-dev \ - libeigen3-dev \ - libfreetype6-dev \ - libghc-zlib-dev \ - libglew-dev \ - libglm-dev \ - libmsgpack-dev \ - libnetcdf-dev \ - libxml2-dev \ - libpng-dev \ - libpython3-all-dev \ - python3 \ + pymol \ + python3-distutils \ python3-lxml \ - python3-numpy \ - python3-pyqt5.qtopengl \ - swig - -# build OpenBabel -WORKDIR /src -RUN git clone -b $OPENBABEL_TAG \ - https://github.com/openbabel/openbabel.git -WORKDIR /src/openbabel/build -RUN cmake .. \ - -DPYTHON_EXECUTABLE=/usr/bin/python3.6 \ - -DPYTHON_BINDINGS=ON \ - -DCMAKE_INSTALL_PREFIX=/usr/local \ - -DRUN_SWIG=ON -RUN make -j$(nproc --all) install - -# build RDkit -#WORKDIR /src -#RUN git clone -b $RDKIT_TAG \ -# https://github.com/rdkit/rdkit.git -#WORKDIR /src/rdkit/build -#RUN cmake .. \ -# -DCMAKE_BUILD_TYPE=Release \ -# -DRDK_BUILD_INCHI_SUPPORT=ON \ -# -DPYTHON_LIBRARY=/usr/lib/x86_64-linux-gnu/libpython3.6m.so \ -# -DPYTHON_INCLUDE_DIR=/usr/include/python3.6 \ -# -DPYTHON_EXECUTABLE=/usr/bin/python3.6 -#RUN make -j$(nproc --all) install -#ENV RDBASE /src/rdkit -#ENV LD_LIBRARY_PATH /usr/local/lib/:$RDBASE/lib -#ENV PYTHONPATH $PYTHONPATH:$RDBASE - -# build mmtf-cpp -WORKDIR /src -RUN git clone -b $MMTF_TAG \ - https://github.com/rcsb/mmtf-cpp.git -WORKDIR /src/mmtf-cpp/build -RUN cmake .. -RUN make -j$(nproc --all) install - -# build PyMOL -WORKDIR /src -RUN git clone -b $PYMOL_TAG \ - https://github.com/schrodinger/pymol-open-source -WORKDIR /src/pymol-open-source -RUN python3 setup.py build install \ - --prefix=/usr/local \ - --jobs=$(nproc --all) + python3-openbabel \ + python3-pymol; \ + apt-get clean && rm -rf /var/lib/apt/lists/* # copy PLIP source code WORKDIR /src ADD plip/ plip/ RUN chmod +x plip/plipcmd.py -ENV PYTHONPATH $PYTHONPATH:/src +ENV PYTHONPATH=/src # execute tests WORKDIR /src/plip/test @@ -89,4 +26,4 @@ RUN ./run_all_tests.sh WORKDIR / # set entry point to plipcmd.py -ENTRYPOINT ["python3", "/src/plip/plipcmd.py"] \ No newline at end of file +ENTRYPOINT ["python3", "/src/plip/plipcmd.py"]