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FROM debian:buster as build-stage
LABEL maintainer="Greg Landrum <greg.landrum@t5informatics.com>"
RUN apt-get update && apt-get upgrade -y && apt install -y \
curl \
wget \
cmake \
python3 \
g++ \
libeigen3-dev \
git \
nodejs \
libfreetype6-dev
ENV LANG C
WORKDIR /opt
RUN wget -q https://boostorg.jfrog.io/artifactory/main/release/1.67.0/source/boost_1_67_0.tar.gz && \
tar xzf boost_1_67_0.tar.gz
WORKDIR /opt/boost_1_67_0
RUN ./bootstrap.sh --prefix=/opt/boost --with-libraries=system && \
./b2 install
WORKDIR /opt
RUN git clone https://github.com/emscripten-core/emsdk.git
WORKDIR /opt/emsdk
RUN ./emsdk update-tags && \
./emsdk install 3.1.3 && \
./emsdk activate 3.1.3
#RUN source ./emsdk_env.sh
RUN mkdir /src
WORKDIR /src
ENV RDBASE=/src/rdkit
ARG RDKIT_BRANCH=${RDKIT_BRANCH:-master}
RUN git clone https://github.com/rdkit/rdkit.git
WORKDIR $RDBASE
RUN git fetch --all --tags && \
git checkout $RDKIT_BRANCH
RUN mkdir build
WORKDIR build
RUN echo "source /opt/emsdk/emsdk_env.sh" >> ~/.bashrc
SHELL ["/bin/bash", "-c", "-l"]
RUN emcmake cmake -DBoost_INCLUDE_DIR=/opt/boost/include -DRDK_BUILD_FREETYPE_SUPPORT=ON -DRDK_BUILD_MINIMAL_LIB=ON \
-DRDK_BUILD_PYTHON_WRAPPERS=OFF -DRDK_BUILD_CPP_TESTS=OFF -DRDK_BUILD_INCHI_SUPPORT=ON \
-DRDK_USE_BOOST_SERIALIZATION=OFF -DRDK_OPTIMIZE_POPCNT=OFF -DRDK_BUILD_THREADSAFE_SSS=OFF \
-DRDK_BUILD_DESCRIPTORS3D=OFF -DRDK_TEST_MULTITHREADED=OFF \
-DRDK_BUILD_MAEPARSER_SUPPORT=OFF -DRDK_BUILD_COORDGEN_SUPPORT=ON \
-DRDK_BUILD_SLN_SUPPORT=OFF -DRDK_USE_BOOST_IOSTREAMS=OFF \
-DFREETYPE_INCLUDE_DIRS=/usr/include/freetype2 \
-DFREETYPE_LIBRARY=/usr/lib/x86_64-linux-gnu/libfreetype.so.6 \
-DCMAKE_CXX_FLAGS="-s DISABLE_EXCEPTION_CATCHING=0" \
-DCMAKE_C_FLAGS="-DCOMPILE_ANSI_ONLY" \
-DCMAKE_EXE_LINKER_FLAGS="-s MODULARIZE=1 -s EXPORT_NAME=\"'initRDKitModule'\"" ..
# "patch" to make the InChI code work with emscripten:
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 && \
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
# build and "install"
RUN make -j2 RDKit_minimal && \
cp Code/MinimalLib/RDKit_minimal.* ../Code/MinimalLib/demo/
# run the tests
WORKDIR /src/rdkit/Code/MinimalLib/tests
RUN node tests.js
# Copy js and wasm rdkit files to use in browser
# This feature requires the BuildKit backend
# https://docs.docker.com/engine/reference/commandline/build/#custom-build-outputs
FROM scratch as export-stage
COPY --from=build-stage /src/rdkit/Code/MinimalLib/demo /
COPY --from=build-stage /src/rdkit/Code/MinimalLib/docs /
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