Dockerfile

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"]