ap_ligand_contacts finds contacts between a ligand molecule and a protein.

It reads a multi-model PDB file and detects contacts in everyone of them. The output provides the interacting residues (name and residueId) along with the number of observations for this contact

USAGE: ap_ligand_contacts 5edw.pdb TTP 7.0

where 5edw.pdb id an input file, TTP the ligand code and 7.0 - contact distance in Angstroms


  • core::data::io::Pdb