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Running
FROM continuumio/miniconda3 | |
RUN useradd -m -u 1000 user | |
WORKDIR /usr/src/app | |
COPY --link --chown=1000 ./ /usr/src/app | |
COPY . . | |
# install dependcies | |
RUN apt-get update | |
RUN apt-get -y install gcc | |
RUN conda install -y -c conda-forge -c openbabel rdkit openbabel | |
RUN pip install mdtraj cython ipython | |
RUN pip install git+https://github.com/bowman-lab/enspara | |
RUN pip install biopython | |
RUN pip install pdb-tools | |
RUN pip install gradio gradio_molecule3d | |
USER user | |
RUN wget https://sourceforge.net/projects/smina/files/smina.static/download -O smina.static | |
RUN chmod u+x smina.static | |
# don't change below | |
EXPOSE 7860 | |
ENV GRADIO_SERVER_NAME="0.0.0.0" | |
CMD ["python", "inference_app.py"] | |