Update Dockerfile

Dockerfile

@@ -6,10 +6,28 @@ 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", "env_name", "/bin/bash", "-c"]
+
+# Install the package in editable mode
+RUN pip install -e .
+
 # install dependcies
 RUN conda install -y pandas numpy scikit-learn
 RUN pip install --no-cache-dir -r requirements.txt
 
+# Activate the environment by default when starting the container
+CMD ["conda", "run", "-n", "env_name", "bash"]
+
 #if you need to download executable and run them switch to the default non-root user
 USER user