Dockerfile

FROM kbase/sdkbase2:python
MAINTAINER KBase Developer
# -----------------------------------------
# In this section, you can install any system dependencies required
# to run your App.  For instance, you could place an apt-get update or
# install line here, a git checkout to download code, or run any other
# installation scripts.

RUN apt-get update
RUN pip install --upgrade pip==19.3.1   


RUN curl --location  http://vina.scripps.edu/download/autodock_vina_1_1_2_linux_x86.tgz > autodock_vina.tar.gz && \
tar -vxzf autodock_vina.tar.gz && \ 
mv autodock_vina_1_1_2_linux_x86 /usr/local/lib/ && \
rm autodock_vina.tar.gz

ENV PATH="${PATH}:/usr/local/lib/autodock_vina_1_1_2_linux_x86/bin" 
 


RUN curl --location http://mgltools.scripps.edu/downloads/downloads/tars/releases/REL1.5.6/mgltools_x86_64Linux2_1.5.6.tar.gz > mgltools.tar.gz && \
tar vxzf mgltools.tar.gz && \                                                                       
rm mgltools.tar.gz && \                                                                             
mv mgltools_x86_64Linux2_1.5.6 /usr/local/lib && \        
cd /usr/local/lib/mgltools_x86_64Linux2_1.5.6 && \                                                                 
./install.sh                                                                                     

ENV PATH="${PATH}:/usr/local/lib/mgltools_x86_64Linux2_1.5.6/bin"



RUN pip install pandas

# -----------------------------------------

COPY ./ /kb/module
RUN mkdir -p /kb/module/work
RUN chmod -R a+rw /kb/module

WORKDIR /kb/module

RUN make all

ENTRYPOINT [ "./scripts/entrypoint.sh" ]

CMD [ ]