missing files from previous commit

Author: tdudgeon

Dockerfile-obabel

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+# We should create an Open Babel implementation of pipeline_utils that handles the basic I/O for
+# structure files so that the dependency on RDKit can be removed.
+# See https://github.com/InformaticsMatters/pipelines-obabel/issues/1
+
+FROM informaticsmatters/obabel:latest
+LABEL maintainer="Tim Dudgeon<[email protected]>"
+
+USER root
+
+# Copy the obabel pipeline implementation into the image
+COPY src/python /opt/python-obabel
+RUN apt-get install -y --no-install-recommends python-setuptools gzip python-pip && pip install -e /opt/python-obabel
+# And the pip packages including pipeline-utilities and im-pipelines-utils-rdkit
+RUN pip install im-pipelines-utils==2.2.* im-pipelines-utils-rdkit==1.4.*
+
+USER obabel
+

Dockerfile-rdkit-centos

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+FROM informaticsmatters/rdkit-python-centos:latest
+LABEL maintainer="Tim Dudgeon<[email protected]>"
+
+USER root
+
+# install required packages
+RUN yum -y update && yum -y install zip unzip python-devel python2-pip python-setuptools python2-matplotlib
+
+# Copy the pipeline implementation into the image
+COPY src/python /opt/python
+RUN pip install -e /opt/python
+# And the pip packages including pipeline-utilities and im-pipelines-utils-rdkit
+# NOTE: matplotlib is missing
+RUN pip install molvs standardiser im-pipelines-utils==2.2.* im-pipelines-utils-rdkit==1.4.*