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add a docker setup to do linux builds of the RDKit code
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greglandrum committed Aug 11, 2017
1 parent dd8979f commit 20dcdfd
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42 changes: 42 additions & 0 deletions docker-build/Dockerfile
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FROM centos:centos6
MAINTAINER Greg Landrum <greg.landrum@t5informatics.com>

ARG anaconda_token
ARG anaconda_user

RUN yum update -y && yum install -y \
wget \
gcc-c++ \
git \
cairo \
libXext \
patch \
cmake

# 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

ENV PATH /opt/conda/bin:$PATH
ENV LANG C

# 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


RUN mkdir /src
WORKDIR /src
RUN git clone https://github.com/rdkit/conda-rdkit
WORKDIR /src/conda-rdkit
RUN git checkout development

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
6 changes: 6 additions & 0 deletions docker-build/README.md
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Dockerfile for doing RDKit linux builds and uploading the results to conda.

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" .
```

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