Dockerfile

FROM continuumio/miniconda3

RUN useradd -m -u 1000 user
WORKDIR /usr/src/app
COPY --link --chown=1000 ./ /usr/src/app

COPY . .

# Clone the GitHub repository
RUN git clone https://github.com/Graylab/DFMDock.git

# Change into the cloned repository
WORKDIR /usr/src/app/DFMDock

# Create Conda environment from the environment.yml file
RUN conda env create -f environment.yml

# Activate the Conda environment
SHELL ["conda", "run", "-n", "DFMDock", "/bin/bash", "-c"]

# Install the package in editable mode
RUN pip install -e .

# install dependcies
RUN conda install -y pandas numpy scikit-learn
RUN pip3 install torch torchvision torchaudio

# Change back 
WORKDIR /usr/src/app
RUN pip install --no-cache-dir -r requirements.txt

# Activate the environment by default when starting the container
CMD ["conda", "run", "-n", "DFMDock", "bash"]

#if you need to download executable and run them switch to the default non-root user
USER user

#do not modify below
EXPOSE 7860
ENV GRADIO_SERVER_NAME="0.0.0.0"

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