add docker file

Dockerfile

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+FROM ubuntu:22.04
+
+RUN apt update
+RUN apt install python3 python3-pip -y
+
+# This part is copied from DSSP
+# https://github.com/cmbi/dssp/blob/master/Dockerfile
+RUN apt-get install -y make rsync wget
+RUN apt-get install -y git g++ libboost-all-dev libbz2-dev doxygen xsltproc docbook docbook-xsl docbook-xml autoconf automake autotools-dev
+
+RUN mkdir -p /deps
+
+# Install libzeep
+RUN git clone https://github.com/mhekkel/libzeep.git /deps/libzeep ;\
+    cd /deps/libzeep ;\
+    git checkout tags/v3.0.3
+# XXX: Workaround due to bug in libzeep's makefile
+RUN sed -i '71s/.*/\t\$\(CXX\) \-shared \-o \$@ \-Wl,\-soname=\$\(SO_NAME\) \$\(OBJECTS\) \$\(LDFLAGS\)/' /deps/libzeep/makefile
+WORKDIR /deps/libzeep
+# XXX: Run ldconfig manually to work around a bug in libzeep's makefile
+RUN make ; make install ; ldconfig
+
+WORKDIR /deps
+RUN git clone https://github.com/cmbi/dssp dssp
+WORKDIR /deps/dssp
+RUN ./autogen.sh && ./configure && make && make install
+
+RUN mkdir -p /app
+WORKDIR /app
+
+RUN git clone https://github.com/julie-forman-kay-lab/IDPConformerGenerator idpconfgen
+WORKDIR /app/idpconfgen
+
+RUN ./install_miniconda3.sh
+RUN ./miniconda3/bin/pip install -r requirements.txt
+RUN ./miniconda3/bin/python setup.py develop --no-deps
+
+RUN echo 'export PATH="/app/idpconfgen/miniconda3/bin/:$PATH"' >> ~/.bashrc
+
+WORKDIR /deps
+RUN git clone https://github.com/THGLab/MCSCE
+WORKDIR /deps/MCSCE
+RUN /app/idpconfgen/miniconda3/bin/pip install tensorflow tdqm pathos
+RUN /app/idpconfgen/miniconda3/bin/python setup.py develop --no-deps
+
+WORKDIR /app/idpconfgen
+RUN ./miniconda3/bin/python setup.py develop --no-deps
+

compose.yaml

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+services:
+    idpconfgen:
+        build:
+            context: .
+            dockerfile: Dockerfile
+        command: tail -F anything
+        volumes:
+            - /home/jteixeira/shared/idpconfgen:/shared