
5 Sep
2022
5 Sep
'22
2:36 p.m.
Dear ChimeraX users! I need to protonate a small molecule from the input pdb file producing another pdb with the protonated ligand. I use the following batch script: open 'ligand_without_H.pdb' addh hbond false save ligand_with_H.pdb displayedOnly true exit Depending on the complexity of the input 3D structure of the ligand some protons could not be added so the final protonation state is not correct. Is there a possible way to fix this issue? Many thanks in advance Enrico