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FROM ubuntu:bionic
# Does a build ot the RDKit Python wrappers and runs the tests
# Mainly intended as a demo of what's required to do so
MAINTAINER Greg Landrum <greg.landrum@t5informatics.com>
ENV DEBIAN_FRONTEND=noninteractive
RUN apt-get update && apt-get upgrade -y && apt install -y \
curl \
wget \
libboost-all-dev \
cmake \
git \
g++ \
libeigen3-dev \
python3 \
libpython3-all-dev \
python3-numpy \
python3-pip \
python3-pil \
python3-pandas
ENV LANG C
#
RUN mkdir /src
WORKDIR /src
ENV RDBASE=/src/rdkit
ARG RDKIT_BRANCH
RUN git clone https://github.com/rdkit/rdkit.git
WORKDIR $RDBASE
RUN git checkout $RDKIT_BRANCH
ENV PYTHONPATH=$RDBASE
ENV LD_LIBRARY_PATH=$RDBASE/lib
WORKDIR $RDBASE
RUN mkdir build
WORKDIR build
RUN cmake -DPYTHON_EXECUTABLE=/usr/bin/python3 ..
RUN make -j3 .. install
RUN ctest -j3
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