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File size: 527 Bytes
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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"]
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