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Dockerfile
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FROM ubuntu:18.04
RUN apt-get update
RUN apt-get install -y wget build-essential
# build fails unless these are separate apt-get installs - don't consolidate
RUN apt-get install -y git csh python2.7 python-pip
RUN pip install requests
#RUN mkdir /client
##### Install MGLtools, which provides some utility scripts we need for both CPU and GPU versions
##### Need mglTools for both CPU and GPU versions - could make this a base image
RUN wget http://mgltools.scripps.edu/downloads/downloads/tars/releases/REL1.5.6/mgltools_x86_64Linux2_1.5.6.tar.gz
RUN tar -xvzf mgltools_x86_64Linux2_1.5.6.tar.gz
#RUN cd /mgltools_x86_64Linux2_1.5.6 ; tar -xvzf MGLToolsPckgs.tar.gz
RUN cd /mgltools_x86_64Linux2_1.5.6 ; ./install.sh
#RUN mv mgltools_x86_64Linux2_1.5.6 /mgtools
RUN wget http://autodock.scripps.edu/downloads/autodock-registration/tars/dist426/autodocksuite-4.2.6-src.tar.gz
RUN mkdir /autodock
RUN cd /autodock ; tar -xvzf /autodocksuite-4.2.6-src.tar.gz
RUN ls /autodock
RUN cd /autodock/src/autogrid/ ; ./configure ; make ; make install
RUN cd /autodock/src/autodock/ ; ./configure ; make ; make install
COPY requirements.txt /
RUN pip install -r requirements.txt
COPY *.py /
COPY docking /docking/
COPY *.sh /
COPY receptors /receptors
COPY .git /.git
ENTRYPOINT ["/quarantine.sh"]