Dockerfile

FROM gnina/gnina:v1.1

RUN useradd -m -u 1000 user
WORKDIR /usr/src/app

COPY --link --chown=1000 ./ /usr/src/app
COPY . .


RUN pip3 install rdkit==2023.9.6 pandas==2.1.4 posebusters==0.2.7
RUN pip3 install gradio gradio_molecule3d 
RUN pip3 install setuptools --upgrade
RUN pip3 install --upgrade pip 
RUN pip3 install moleculekit==1.7.17

RUN git clone https://github.com/rlabduke/reduce.git && cd reduce && make && make install

USER user

EXPOSE 7860
ENV GRADIO_SERVER_NAME="0.0.0.0"

CMD ["python3", "inference_app.py"]