mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
55b8ab9b76
* Npm publishing files - v1 in progress * refactor .gitignore and package.json * 2021.3.1-beta.0 * edit readme * 2021.3.1-beta.1 * first version of read me and small tweak to docker build * rdkit spelling uniform in readme * 2021.3.1-beta.2 * update TOC * add file to .gitignore * 2021.3.1-beta.3 * add additional comment * add back real readme * add release tag example * edit comment in git ignore * add a link to unpkg.com * 2021.3.1-beta.4 * final tweak to readme * 2021.3.1-beta.5 * fix typo * 2021.3.1-beta.6 * additional edits to README.md * 2021.3.1-beta.7 * last minor readme edit * 2021.3.1-beta.8 * add badges * 2021.3.1-beta.9 * point homepage to minimallib readme * 2021.3.1-beta.10 * 2021.3.1-beta.11 * make the js file the entry point * 2021.3.1-beta.12 * fix release without dist * 2021.3.1-beta.13 * add license badge to readme * 2021.3.1-beta.14 * apply all reviews getting started html file is now official demo use npm version with --no-git-tag-version use placeholder for version in npm package add new line in all files edit description and authors in package.json * update live demo to be the getting started page * add logging of version in readme example * apply new set of review fix author field for good add back demo.html edit readme accordingly edit dockerfile to include GettingStarted.html in dist * include proper getting started file in build * edit publish process based on new PLACEHOLDER version * update version in readme * update toc * add back placeholder * remove ugly readme warning
76 lines
2.6 KiB
Docker
76 lines
2.6 KiB
Docker
FROM debian:buster as build-stage
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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://dl.bintray.com/boostorg/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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ARG RDKIT_BRANCH=${RDKIT_BRANCH:-master}
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RUN git clone https://github.com/rdkit/rdkit.git
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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" >> ~/.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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-DCMAKE_CXX_FLAGS="-s DISABLE_EXCEPTION_CATCHING=0 -s MODULARIZE=1 -s EXPORT_NAME=\"'initRDKitModule'\"" \
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-DCMAKE_C_FLAGS="-DCOMPILE_ANSI_ONLY -s MODULARIZE=1 -s EXPORT_NAME=\"'initRDKitModule'\"" \
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-D CMAKE_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 nodejs 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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