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add a docker setup to do linux builds of the RDKit code
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FROM centos:centos6 | ||
MAINTAINER Greg Landrum <greg.landrum@t5informatics.com> | ||
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ARG anaconda_token | ||
ARG anaconda_user | ||
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RUN yum update -y && yum install -y \ | ||
wget \ | ||
gcc-c++ \ | ||
git \ | ||
cairo \ | ||
libXext \ | ||
patch \ | ||
cmake | ||
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# conda | ||
RUN echo 'export PATH=/opt/conda/bin:$PATH' > /etc/profile.d/conda.sh && \ | ||
wget --quiet https://repo.continuum.io/miniconda/Miniconda3-4.3.11-Linux-x86_64.sh && \ | ||
/bin/bash /Miniconda3-4.3.11-Linux-x86_64.sh -b -p /opt/conda && \ | ||
rm Miniconda3-4.3.11-Linux-x86_64.sh | ||
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ENV PATH /opt/conda/bin:$PATH | ||
ENV LANG C | ||
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# actually do the conda install | ||
RUN conda config --prepend channels https://conda.anaconda.org/rdkit | ||
RUN conda config --append channels https://conda.anaconda.org/conda-forge | ||
RUN conda install -y nomkl numpy=1.13 boost=1.56 eigen conda-build=2.1.17 anaconda-client | ||
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RUN mkdir /src | ||
WORKDIR /src | ||
RUN git clone https://github.com/rdkit/conda-rdkit | ||
WORKDIR /src/conda-rdkit | ||
RUN git checkout development | ||
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RUN \ | ||
conda build nox --quiet --no-anaconda-upload && \ | ||
conda build cairo_nox --quiet --no-anaconda-upload && \ | ||
CONDA_PY=35 conda build rdkit --quiet --user=$anaconda_user --token=$anaconda_token && \ | ||
CONDA_PY=36 conda build rdkit --quiet --user=$anaconda_user --token=$anaconda_token && \ | ||
CONDA_PY=27 conda build rdkit --quiet --user=$anaconda_user --token=$anaconda_token |
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Dockerfile for doing RDKit linux builds and uploading the results to conda. | ||
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Note that you need to provide a conda user and conda token for this to work. Example invocation: | ||
``` | ||
docker build -t conda-docker-build --build-arg anaconda_user=rdkit --build-arg anaconda_token="REPLACE_ME" . | ||
``` |