mirror of
https://github.com/rdkit/rdkit.git
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9a3e9b3d9c
- Use the nodejs version bundled with emscripten to run tests since the one in Ubuntu is ancient and does not support recent wasm features Co-authored-by: Tosco, Paolo <paolo.tosco@novartis.com>
104 lines
3.7 KiB
Docker
104 lines
3.7 KiB
Docker
# Example usage of this Dockerfile:
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# (the build-arg arguments are all optional)
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#
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# 1. cd to Code/MinimalLib/docker
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# cd Code/MinimalLib/docker
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#
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# 2. build the JS and WASM libraries
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# (the build-arg arguments are all optional)
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# docker build -t rdkit-minimallib --network=host \
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# --build-arg "RDKIT_GIT_URL=https://github.com/myfork/rdkit.git" \
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# --build-arg "RDKIT_BRANCH=mybranch" .
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#
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# 3. create a temporary container and copy built libraries
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# from the container to your local filesystem, then destroy
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# the temporary container
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# docker create --name=rdkit-minimallib-container rdkit-minimallib:latest --entrypoint /
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# docker cp rdkit-minimallib-container:/RDKit_minimal.js ../demo
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# docker cp rdkit-minimallib-container:/RDKit_minimal.wasm ../demo
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# docker rm rdkit-minimallib-container
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ARG RDKIT_GIT_URL="https://github.com/rdkit/rdkit.git"
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ARG RDKIT_BRANCH="master"
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FROM debian:buster as build-stage
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ARG RDKIT_GIT_URL
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ARG RDKIT_BRANCH
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LABEL maintainer="Greg Landrum <greg.landrum@t5informatics.com>"
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RUN apt-get update && apt-get upgrade -y && apt install -y \
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curl \
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wget \
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cmake \
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python3 \
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g++ \
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libeigen3-dev \
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git \
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nodejs
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ENV LANG C
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WORKDIR /opt
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RUN wget -q https://boostorg.jfrog.io/artifactory/main/release/1.67.0/source/boost_1_67_0.tar.gz && \
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tar xzf boost_1_67_0.tar.gz
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WORKDIR /opt/boost_1_67_0
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RUN ./bootstrap.sh --prefix=/opt/boost --with-libraries=system && \
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./b2 install
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WORKDIR /opt
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RUN git clone https://github.com/emscripten-core/emsdk.git
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WORKDIR /opt/emsdk
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RUN ./emsdk update-tags && \
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./emsdk install latest && \
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./emsdk activate latest
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#RUN source ./emsdk_env.sh
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RUN mkdir /src
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WORKDIR /src
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ENV RDBASE=/src/rdkit
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RUN git clone ${RDKIT_GIT_URL}
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WORKDIR $RDBASE
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RUN git fetch --all --tags && \
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git checkout ${RDKIT_BRANCH}
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RUN mkdir build
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WORKDIR build
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RUN echo "source /opt/emsdk/emsdk_env.sh > /dev/null 2>&1" >> ~/.bashrc
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SHELL ["/bin/bash", "-c", "-l"]
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RUN emcmake cmake -DBoost_INCLUDE_DIR=/opt/boost/include -DRDK_BUILD_FREETYPE_SUPPORT=ON -DRDK_BUILD_MINIMAL_LIB=ON \
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-DRDK_BUILD_PYTHON_WRAPPERS=OFF -DRDK_BUILD_CPP_TESTS=OFF -DRDK_BUILD_INCHI_SUPPORT=ON \
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-DRDK_USE_BOOST_SERIALIZATION=OFF -DRDK_OPTIMIZE_POPCNT=OFF -DRDK_BUILD_THREADSAFE_SSS=OFF \
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-DRDK_BUILD_DESCRIPTORS3D=OFF -DRDK_TEST_MULTITHREADED=OFF \
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-DRDK_BUILD_MAEPARSER_SUPPORT=OFF -DRDK_BUILD_COORDGEN_SUPPORT=ON \
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-DRDK_BUILD_SLN_SUPPORT=OFF -DRDK_USE_BOOST_IOSTREAMS=OFF \
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-DFREETYPE_INCLUDE_DIRS=/opt/emsdk/upstream/emscripten/cache/sysroot/include/freetype2 \
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-DFREETYPE_LIBRARY=/opt/emsdk/upstream/emscripten/cache/sysroot/lib/wasm32-emscripten/libfreetype.a \
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-DCMAKE_CXX_FLAGS="-Wno-enum-constexpr-conversion -s DISABLE_EXCEPTION_CATCHING=0" \
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-DCMAKE_C_FLAGS="-Wno-enum-constexpr-conversion -DCOMPILE_ANSI_ONLY" \
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-DCMAKE_EXE_LINKER_FLAGS="-s MODULARIZE=1 -s EXPORT_NAME=\"'initRDKitModule'\"" ..
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# "patch" to make the InChI code work with emscripten:
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RUN cp /src/rdkit/External/INCHI-API/src/INCHI_BASE/src/util.c /src/rdkit/External/INCHI-API/src/INCHI_BASE/src/util.c.bak && \
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sed 's/&& defined(__APPLE__)//' /src/rdkit/External/INCHI-API/src/INCHI_BASE/src/util.c.bak > /src/rdkit/External/INCHI-API/src/INCHI_BASE/src/util.c
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# build and "install"
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RUN make -j2 RDKit_minimal && \
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cp Code/MinimalLib/RDKit_minimal.* ../Code/MinimalLib/demo/
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# run the tests
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WORKDIR /src/rdkit/Code/MinimalLib/tests
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RUN /opt/emsdk/node/*/bin/node tests.js
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# Copy js and wasm rdkit files to use in browser
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# This feature requires the BuildKit backend
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# https://docs.docker.com/engine/reference/commandline/build/#custom-build-outputs
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FROM scratch as export-stage
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COPY --from=build-stage /src/rdkit/Code/MinimalLib/demo /
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COPY --from=build-stage /src/rdkit/Code/MinimalLib/docs /
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