mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
ca206fcce6
* not really working from cmake, but can be compiled by hand * now a cmake build works * add a bunch of new stuff * lots of changes * demo * substructure highlighting (crude) and descriptors * include amw * update * cleanup * add first fingerprint * add tests * add fp * make the new stuff optional * add Dockerfile * add a readme * switch to using JSON for complex return values
65 lines
2.0 KiB
Docker
65 lines
2.0 KiB
Docker
FROM debian:buster
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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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python \
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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
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RUN git clone https://github.com/greglandrum/rdkit.git
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WORKDIR $RDBASE
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RUN 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 emconfigure cmake -DBoost_INCLUDE_DIR=/opt/boost/include -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_NATIVE=OFF -DRDK_BUILD_THREADSAFE_SSS=OFF \
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-DRDK_BUILD_DESCRIPTORS3D=OFF -DRDK_TEST_MULTITHREADED=OFF -DRDK_BUILD_COORDGEN_SUPPORT=OFF \
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-DRDK_BUILD_SLN_SUPPORT=OFF -DRDK_USE_BOOST_IOSTREAMS=OFF -DCMAKE_CXX_FLAGS="-s DISABLE_EXCEPTION_CATCHING=0" \
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-DCMAKE_C_FLAGS="-DCOMPILE_ANSI_ONLY" ..
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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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