[ ] copied over the ligands SDF file to a file named ligands.sdf and removed any duplicate binding modes or protonation states, keeping the more favorable state
Summary of changes
Licensing agreement
[ ] I agree to release these inputs under the combined MIT and CCBY SA 4.0 licenses of this repository
Made it clear to use the lock file and to only use the single file installer if needed. Also made it more clear how to install conda-lock as well
Input submission checklist
input_structures/prepared_structures/<set_name>/<system_name>
For each submitted directory:
PREPARATION_DETAILS.md
fileprotein.pdb
cofactors.sdf
ligands.sdf
and removed any duplicate binding modes or protonation states, keeping the more favorable stateSummary of changes
Licensing agreement