openbable dockerfile and sample code

app.py

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+from openbabel import openbabel
+
+mol = openbabel.OBMol()
+print(mol.NumAtoms()) #Should print 0 (atoms)
+
+a = mol.NewAtom()
+a.SetAtomicNum(6)   # carbon atom
+a.SetVector(0.0, 1.0, 2.0) # coordinates
+
+b = mol.NewAtom()
+mol.AddBond(1, 2, 1)   # atoms indexed from 1
+print(mol.NumAtoms()) #Should print 2 (atoms)
+print(mol.NumBonds()) 
+
+mol.Clear();

dockerfile

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+FROM ubuntu:18.04
+
+ARG DEBIAN_FRONTEND=noninteractive
+
+# Install openbabel dependencies
+RUN apt-get update \
+  && apt-get install --yes --quiet --no-install-recommends \
+    libboost-filesystem1.65.1 \
+    libboost-iostreams1.65.1 \
+    libboost-program-options1.65.1 \
+    libboost-regex1.65.1 \
+    libboost-system1.65.1 \
+    libboost-test1.65.1 \
+    libpython3.6 \
+    libxml2 \
+    python3 \
+    python3-cairo \
+    swig \
+  && apt-get clean && rm -rf /var/lib/apt/lists/*
+
+ARG OPENBABEL_VERSION=3.1.1
+ARG OPENBABEL_HOME=/usr/local/openbabel/$OPENBABEL_VERSION
+SHELL ["/bin/bash", "-c"]
+
+# Install openbabel
+RUN build_deps="\
+    build-essential \
+    cmake \
+    libboost-filesystem1.65-dev \
+    libboost-iostreams1.65-dev \
+    libboost-program-options1.65-dev \
+    libboost-regex1.65-dev \
+    libboost-system1.65-dev \
+    libboost-test1.65-dev \
+    libboost1.65-dev \
+    libcairo2-dev \
+    libeigen3-dev \
+    libxml2-dev \
+    python3-dev \
+    rapidjson-dev \
+    wget \
+    zlib1g-dev" \
+  && apt-get update \
+  && apt-get install --yes --quiet $build_deps \
+  && wget --quiet --no-hsts --output-document=- https://github.com/openbabel/openbabel/archive/openbabel-${OPENBABEL_VERSION//./-}.tar.gz | tar -zxvf - -C /tmp \
+  && mkdir -p /tmp/openbabel-openbabel-${OPENBABEL_VERSION//./-}/build \
+  && cd /tmp/openbabel-openbabel-${OPENBABEL_VERSION//./-}/build \
+  && cmake .. \
+    -Wno-dev \
+    -DRUN_SWIG=ON \
+    -DPYTHON_BINDINGS=ON \
+    -DPYTHON_EXECUTABLE=/usr/bin/python3.6 \
+    -DCMAKE_INSTALL_PREFIX=$OPENBABEL_HOME \
+    -DCMAKE_BUILD_TYPE=Release \
+  && make -j $(nproc) && make install \
+  # This is a heck to pass Test #218, which fails
+  # because \N in a string is interpreted for unicode
+  # but in our case \N has nothing to do with unicode.
+  # So we make the string as a raw string.
+  && sed -i -e "45s|'C|r'C|" -e "50s|'C|r'C|" /tmp/openbabel-openbabel-${OPENBABEL_VERSION//./-}/test/testdistgeom.py \
+  && make test \
+  && ln -s $OPENBABEL_HOME/lib/python3.6/site-packages/openbabel /usr/local/lib/python3.6/dist-packages/openbabel \
+  && cd / && rm -rf /tmp/* \
+  && apt-get purge --yes --auto-remove $build_deps \
+  && apt-get clean && rm -rf /var/lib/apt/lists/*
+
+# Set environment variables
+ENV LD_LIBRARY_PATH=$OPENBABEL_HOME/lib:$LD_LIBRARY_PATH
+ENV PATH=$OPENBABEL_HOME/bin:$PATH
+
+WORKDIR /var/local
+
+COPY . .
+
+CMD ["/usr/bin/python3", "app.py"]