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8 files changed

+49
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‎Dockerfile-build-centos‎

Lines changed: 4 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -28,6 +28,9 @@ RUN yum -y update &&\
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git\
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wget\
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java-11-openjdk-devel\
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#postgresql-server\
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#postgresql-server-devel\
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#postgresql-plpython3\
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zip\
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unzip\
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freetype-devel &&\
@@ -71,7 +74,7 @@ RUN nproc=$(getconf _NPROCESSORS_ONLN)\
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&& cpack3 -G RPM
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ENV CLASSPATH=$RDBASE/Code/JavaWrappers/gmwrapper/org.RDKit.jar
74-
ENV LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$RDBASE/lib:$RDBASE/Code/JavaWrappers/gmwrapper:/usr/lib/x86_64-linux-gnu
77+
ENV LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$RDBASE/lib:$RDBASE/Code/JavaWrappers/gmwrapper:/usr/lib/x86_64-linux-gnu:/usr/lib/aarch64-linux-gnu/
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ENV PYTHONPATH=$PYTHONPATH:$RDBASE
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WORKDIR $RDBASE
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‎Dockerfile-build-debian‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -8,10 +8,10 @@ LABEL maintainer="Tim Dudgeon<[email protected]>"
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ARG GIT_REPO
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ARG GIT_BRANCH=master
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ARG GIT_TAG
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ARG TARGETARCH
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ARG POSTGRES_VERSION=15
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ARG BOOST_VER=1.81-dev
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14-
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RUN apt-get update &&\
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apt-get install -y --no-install-recommends \
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build-essential\
@@ -48,9 +48,9 @@ RUN git clone -b $GIT_BRANCH --single-branch $GIT_REPO &&\
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if [ $GIT_TAG ]; then cd rdkit && git fetch --tags && git checkout $GIT_TAG; fi
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ENV RDBASE=/rdkit
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ENV LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$RDBASE/lib:$RDBASE/Code/JavaWrappers/gmwrapper:/usr/lib/x86_64-linux-gnu
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ENV LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$RDBASE/lib:$RDBASE/Code/JavaWrappers/gmwrapper:/usr/lib/x86_64-linux-gnu:/usr/lib/aarch64-linux-gnu/
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ENV PYTHONPATH=$PYTHONPATH:$RDBASE
53-
ENV JAVA_HOME=/usr/lib/jvm/java-17-openjdk-amd64
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ENV JAVA_HOME=/usr/lib/jvm/java-17-openjdk-${TARGETARCH}
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ENV CLASSPATH=$RDBASE/Code/JavaWrappers/gmwrapper/org.RDKit.jar
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RUN mkdir $RDBASE/build

‎Dockerfile-build-fedora‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -56,7 +56,7 @@ RUN nproc=$(getconf _NPROCESSORS_ONLN)\
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&& make install
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ENV CLASSPATH=$RDBASE/Code/JavaWrappers/gmwrapper/org.RDKit.jar
59-
ENV LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$RDBASE/lib:$RDBASE/Code/JavaWrappers/gmwrapper:/usr/lib/x86_64-linux-gnu
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ENV LD_LIBRARY_PATH=$LD_LIBRARY_PATH:$RDBASE/lib:$RDBASE/Code/JavaWrappers/gmwrapper:/usr/lib/x86_64-linux-gnu:/usr/lib/aarch64-linux-gnu/
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ENV PYTHONPATH=$PYTHONPATH:$RDBASE
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WORKDIR $RDBASE
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‎Dockerfile-java-centos‎

Lines changed: 4 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -4,6 +4,8 @@
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FROM centos:8
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LABEL maintainer="Tim Dudgeon<[email protected]>"
66

7+
ARG TARGETARCH
8+
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RUN yum update -y &&\
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sed -i 's/enabled=0/enabled=1/' /etc/yum.repos.d/CentOS-Linux-PowerTools.repo &&\
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yum install -y --setopt=tsflags=nodocs --setopt=override_install_langs=en_US.utf8\
@@ -27,9 +29,9 @@ COPY artifacts/centos/$DOCKER_TAG/java/* /rdkit/gmwrapper/
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COPY artifacts/centos/$DOCKER_TAG/rpms/RDKit-*-Linux-Runtime.rpm /tmp/
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RUN rpm --nodeps -iv /tmp/*.rpm && rm -f /tmp/*.rpm
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30-
WORKDIR /
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WORKDIR /
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32-
ENV JAVA_HOME=/usr/lib/jvm/java-11-openjdk-amd64
34+
ENV JAVA_HOME /usr/lib/jvm/java-11-openjdk-${TARGETARCH}
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ENV LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/rdkit/gmwrapper
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ENV CLASSPATH=/rdkit/gmwrapper/org.RDKit.jar
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ENV RDBASE=/usr/share/RDKit

‎Dockerfile-java-debian‎

Lines changed: 3 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -4,6 +4,7 @@
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FROM debian:bookworm
55
LABEL maintainer="Tim Dudgeon<[email protected]>"
66

7+
ARG TARGETARCH
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ARG BOOST_VER=1.81.0
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910
RUN apt-get update &&\
@@ -26,9 +27,9 @@ ARG DOCKER_TAG=latest
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COPY artifacts/debian/$DOCKER_TAG/java/* /rdkit/gmwrapper/
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COPY artifacts/debian/$DOCKER_TAG/debs/RDKit-*-Linux-Runtime.deb /tmp/
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RUN dpkg -i /tmp/*.deb && rm -f /tmp/*.deb
29-
WORKDIR /
30+
WORKDIR /
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31-
ENV JAVA_HOME /usr/lib/jvm/java-17-openjdk-amd64
32+
ENV JAVA_HOME /usr/lib/jvm/java-17-openjdk-${TARGETARCH}
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ENV LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/rdkit/gmwrapper
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ENV CLASSPATH=/rdkit/gmwrapper/org.RDKit.jar
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ENV RDBASE=/usr/share/RDKit

‎build-centos.sh‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -1,6 +1,6 @@
11
#!/bin/bash
2-
#
3-
# centos based build
2+
#
3+
# centos based build
44
#
55
# Currently Java and Cartridge images are not built to limit the complexity. Use the
66
# debain based images if you need these.
@@ -28,12 +28,12 @@ docker run -it --rm -u $(id -u)\
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docker build --no-cache -f Dockerfile-python3-centos\
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-t $BASE/rdkit-python3-centos:$DOCKER_TAG\
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--build-arg TAG=$DOCKER_TAG .
31-
echo "Built image informaticsmatters/rdkit-python3-centos:$DOCKER_TAG"
31+
echo "Built image ${BASE}/rdkit-python3-centos:$DOCKER_TAG"
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3333
# build image for java
3434
docker build --no-cache -f Dockerfile-java-centos\
3535
-t $BASE/rdkit-java-centos:$DOCKER_TAG\
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--build-arg TAG=$DOCKER_TAG .
37-
echo "Built image informaticsmatters/rdkit-java-centos:$DOCKER_TAG"
37+
echo "Built image ${BASE}/rdkit-java-centos:$DOCKER_TAG"
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‎build-debian.sh‎

Lines changed: 27 additions & 22 deletions
Original file line numberDiff line numberDiff line change
@@ -4,11 +4,12 @@ set -xe
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55
source params.sh
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7-
DBO=${DOCKER_BUILD_OPTS:---no-cache}
7+
#DBO=${DOCKER_BUILD_OPTS:---no-cache}
88

99
# build RDKit
10-
docker build $DBO -f Dockerfile-build-debian\
11-
-t $BASE/rdkit-build-debian:$DOCKER_TAG\
10+
docker buildx build $DBO -f Dockerfile-build-debian \
11+
--platform linux/arm64,linux/amd64 --push \
12+
-t $BASE/rdkit-build-debian:$DOCKER_TAG \
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--build-arg GIT_REPO=$GIT_REPO\
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--build-arg GIT_BRANCH=$GIT_BRANCH\
1415
--build-arg GIT_TAG=$GIT_TAG .
@@ -23,26 +24,30 @@ docker run -it --rm -u $(id -u)\
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$BASE/rdkit-build-debian:$DOCKER_TAG bash -c 'cp /rdkit/build/*.deb /tohere/debs && cp /rdkit/Code/JavaWrappers/gmwrapper/org.RDKit.jar /rdkit/Code/JavaWrappers/gmwrapper/libGraphMolWrap.so /rdkit/Code/JavaWrappers/gmwrapper/javadoc.tgz /tohere/java'
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2526
# build image for python3 on debian
26-
docker build $DBO -f Dockerfile-python3-debian\
27-
-t $BASE/rdkit-python3-debian:$DOCKER_TAG\
28-
--build-arg DOCKER_TAG=$DOCKER_TAG .
29-
echo "Built image informaticsmatters/rdkit-python3-debian:$DOCKER_TAG"
30-
31-
# build image for java on debian
32-
docker build $DBO -f Dockerfile-java-debian\
33-
-t $BASE/rdkit-java-debian:$DOCKER_TAG\
34-
--build-arg DOCKER_TAG=$DOCKER_TAG .
35-
echo "Built image informaticsmatters/rdkit-java-debian:$DOCKER_TAG"
36-
37-
# build image for tomcat on debian
38-
docker build $DBO -f Dockerfile-tomcat-debian\
39-
-t $BASE/rdkit-tomcat-debian:$DOCKER_TAG\
40-
--build-arg DOCKER_TAG=$DOCKER_TAG .
41-
echo "Built image informaticsmatters/rdkit-tomcat-debian:$DOCKER_TAG"
27+
#docker buildx build $DBO -f Dockerfile-python3-debian \
28+
# --platform linux/arm64,linux/amd64 --push \
29+
# -t $BASE/rdkit-python3-debian:$DOCKER_TAG \
30+
# --build-arg DOCKER_TAG=$DOCKER_TAG .
31+
#echo "Built image ${BASE}/rdkit-python3-debian:$DOCKER_TAG"
32+
#
33+
## build image for java on debian
34+
#docker buildx build $DBO -f Dockerfile-java-debian \
35+
# --platform linux/arm64,linux/amd64 --push \
36+
# -t $BASE/rdkit-java-debian:$DOCKER_TAG \
37+
# --build-arg DOCKER_TAG=$DOCKER_TAG .
38+
#echo "Built image ${BASE}/rdkit-java-debian:$DOCKER_TAG"
39+
#
40+
## build image for tomcat on debian
41+
#docker buildx build $DBO -f Dockerfile-tomcat-debian \
42+
# --platform linux/amd64 --push \
43+
# -t $BASE/rdkit-tomcat-debian:$DOCKER_TAG \
44+
# --build-arg DOCKER_TAG=$DOCKER_TAG .
45+
#echo "Built image ${BASE}/rdkit-tomcat-debian:$DOCKER_TAG"
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4347
# build image for postgresql cartridge on debian
44-
docker build $DBO -f Dockerfile-cartridge-debian\
45-
-t $BASE/rdkit-cartridge-debian:$DOCKER_TAG\
48+
docker buildx build $DBO -f Dockerfile-cartridge-debian \
49+
--platform linux/arm64,linux/amd64 --push \
50+
-t $BASE/rdkit-cartridge-debian:$DOCKER_TAG \
4651
--build-arg DOCKER_TAG=$DOCKER_TAG .
47-
echo "Built image informaticsmatters/rdkit-cartridge-debian:$DOCKER_TAG"
52+
echo "Built image ${BASE}/rdkit-cartridge-debian:$DOCKER_TAG"
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‎params.sh‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -1,7 +1,7 @@
1-
export DOCKER_TAG=latest
1+
export DOCKER_TAG=Release_2020_03
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export GIT_REPO=https://github.com/rdkit/rdkit.git
3-
export GIT_BRANCH=master
3+
export GIT_BRANCH=Release_2020_03
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unset GIT_TAG
55

6-
export BASE=informaticsmatters
6+
export BASE=artran
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echo "DOCKER_TAG=$DOCKER_TAG GIT_BRANCH=$GIT_BRANCH no tag"

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