Implement interface-adaptive binding energy calculator

This commit is contained in:
2025-03-06 12:51:36 -08:00
parent 2cfbf64e92
commit 83525663c9
4 changed files with 654 additions and 60 deletions

View File

@@ -40,9 +40,12 @@ RUN wget "https://raw.githubusercontent.com/YoshitakaMo/localcolabfold/5fc877511
# Create directories for input/output with proper permissions
RUN mkdir -p /data /results && chmod -R 777 /data /results
RUN mkdir -p /opt/bioemu/scripts/
COPY calculate_gibbs.py /opt/bioemu/scripts/
COPY calculate_binding.py /opt/bioemu/scripts/
RUN chmod +x /opt/bioemu/scripts/calculate_gibbs.py
RUN chmod +x /opt/bioemu/scripts/calculate_binding.py
CMD ["/bin/bash"]