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053a0283f7
* patch RapidJSON to make sure it builds on all platforms * remove unnecessary sed command from Docker recipe --------- Co-authored-by: ptosco <paolo.tosco@novartis.com>
100 lines
4.5 KiB
Plaintext
100 lines
4.5 KiB
Plaintext
# Note: there are docker-compose .yml files that handle the 3
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# build steps automatically for you; see the comments in the
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# respective docker-compose files for details.
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# However, if you prefer to run individual docker commands rather
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# than using docker-compose, you can do so by following the
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# instructions below.
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#
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# 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 MinimalLib rdkit-minimallib-deps image:
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# docker build --target deps-stage -t rdkit-minimallib-deps \
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# --build-arg http_proxy=$HTTP_PROXY \
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# --build-arg https_proxy=$HTTP_PROXY \
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# --network=host --build-arg "EXCEPTION_HANDLING=-fwasm-exceptions" \
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# -f Dockerfile_1_deps .
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#
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# 3. build the MinimalLib rdkit-minimallib-rdkit-src image:
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# 3a. from a git clone:
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# docker build --target clone-stage -t rdkit-minimallib-rdkit-src \
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# --build-arg http_proxy=$HTTP_PROXY \
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# --build-arg https_proxy=$HTTP_PROXY \
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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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# --network=host -f Dockerfile_rdkit_clone_from_github .
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# or
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# 3b. from an existing local source tree:
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# docker build --target local-src-stage -t rdkit-minimallib-rdkit-src \
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# --build-arg http_proxy=$HTTP_PROXY \
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# --build-arg https_proxy=$HTTP_PROXY \
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# --network=host -f Dockerfile_2_rdkit_copy_from_local ../../..
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#
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# 4. build the MinimalLib rdkit-minimallib image:
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# (the build-arg arguments are all optional; in the following
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# example we select the more performant, though still experimental,
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# native WASM exception handling):
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# docker build -t rdkit-minimallib --network=host \
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# --build-arg http_proxy=$HTTP_PROXY \
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# --build-arg https_proxy=$HTTP_PROXY \
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# --build-arg "EXCEPTION_HANDLING=-fwasm-exceptions" \
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# -f Dockerfile_3_rdkit_build .
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#
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# 5. 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 EXCEPTION_HANDLING="-fexceptions -sNO_DISABLE_EXCEPTION_CATCHING"
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FROM rdkit-minimallib-rdkit-src AS build-stage
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ARG EXCEPTION_HANDLING
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LABEL maintainer="Greg Landrum <greg.landrum@t5informatics.com>"
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WORKDIR /src
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ENV RDBASE=/src/rdkit
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RUN mkdir build
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WORKDIR $RDBASE/build
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RUN emcmake cmake -DRDK_BUILD_FREETYPE_SUPPORT=ON -DRDK_BUILD_MINIMAL_LIB=ON \
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-DRDK_BUILD_PYTHON_WRAPPERS=OFF -DRDK_BUILD_CPP_TESTS=OFF -DRDK_BUILD_INCHI_SUPPORT=ON \
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-DRDK_USE_BOOST_SERIALIZATION=OFF -DRDK_OPTIMIZE_POPCNT=OFF -DRDK_BUILD_THREADSAFE_SSS=OFF \
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-DRDK_BUILD_DESCRIPTORS3D=OFF -DRDK_TEST_MULTITHREADED=OFF \
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-DRDK_BUILD_MAEPARSER_SUPPORT=OFF -DRDK_BUILD_COORDGEN_SUPPORT=ON \
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-DBoost_DIR=/opt/boost/lib/cmake/Boost-${BOOST_DOT_VERSION} \
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-Dboost_headers_DIR=/opt/boost/lib/cmake/boost_headers-${BOOST_DOT_VERSION} \
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-DRDK_BUILD_SLN_SUPPORT=OFF -DRDK_USE_BOOST_IOSTREAMS=OFF \
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-DFREETYPE_INCLUDE_DIRS=/opt/freetype/include/freetype2 \
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-DFREETYPE_LIBRARY=/opt/freetype/lib/libfreetype.a \
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-DZLIB_INCLUDE_DIR=/opt/zlib/include \
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-DZLIB_LIBRARY=/opt/zlib/lib/libz.a \
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-DCMAKE_CXX_FLAGS="${EXCEPTION_HANDLING} -O3 -DNDEBUG" \
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-DCMAKE_C_FLAGS="${EXCEPTION_HANDLING} -O3 -DNDEBUG -DCOMPILE_ANSI_ONLY" \
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-DCMAKE_EXE_LINKER_FLAGS="${EXCEPTION_HANDLING} -s STACK_OVERFLOW_CHECK=1 -s USE_PTHREADS=0 -s ALLOW_MEMORY_GROWTH=1 -s MAXIMUM_MEMORY=4GB -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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