Change run instructions to run each input json three times

hannahbaumann commented 3 weeks ago

Input submission checklist

[ ] created a directory for each system based on the template directory
[ ] named and placed the directory with the following pattern: input_structures/prepared_structures/<set_name>/<system_name>

For each submitted directory:

[ ] filled in system preparation details in the PREPARATION_DETAILS.md file
[ ] added a PDB file with the protein named protein.pdb
[ ] removed any cofactors from the PDB file and placed them in cofactors.sdf
[ ] kept cystallographic waters and metals in the PDB file
[ ] tested the PDB and, if available, cofactors.sdf file using the input validation script
[ ] copied over the ligands SDF file to a file named ligands.sdf
[ ] copied over the edges CSV file to a file named edges.csv

[ ] I agree to release these inputs under the combined MIT and CCBY SA 4.0 licenses of this repository

hannahbaumann commented 3 weeks ago

@mikemhenry : Is this similar to what you've been doing for the PLB QA? If not, could you please change the run instructions?

hannahbaumann commented 3 weeks ago

Should in addition to the run instructions also provide an actual run submission script example @IAlibay ?

IAlibay commented 3 weeks ago

I'll let @mikemhenry review before we merge the PR.