If you are generating active sites for a protein that is not directly given in the csa_curated_data or promol_active_sites files, make sure that you have run the /tasks/updateasync method to generate and connect to the motifs database for alignment. The first time you run alignment for a protein will take a while, but after that it can use the cached version.
Checklist
[ ] Code compiles correctly
[ ] Created tests which fail without the change (if possible)
[ ] All tests passing
[ ] Extended the README / documentation, if necessary
Description
Made changes to DockingService to support new workflow. Updated README.
For all functions to work completely, make sure your OpenBabel container includes the changes from my pull request here: https://github.com/moltimate/openbabel-docker/pull/3
If you are generating active sites for a protein that is not directly given in the csa_curated_data or promol_active_sites files, make sure that you have run the /tasks/updateasync method to generate and connect to the motifs database for alignment. The first time you run alignment for a protein will take a while, but after that it can use the cached version.
Checklist