[X ] 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
For IRAK4, the charged ligands were kept and the neutral ligands discarded.
Licensing agreement
[ X] I agree to release these inputs under the combined MIT and CCBY SA 4.0 licenses of this repository
All pass the validation script
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
For IRAK4, the charged ligands were kept and the neutral ligands discarded.
Licensing agreement