Contact Identification

This module defines a routine for contact identification.


Identify contacts of a target structure with one or more ligands. Contacting atoms (or extended subset of atoms, such as residues) are outputted in PDB file format.

  • target – target PDB identifier or filename
  • ligand – ligand PDB identifier(s) or filename(s)
  • select – atom selection string for target structure
  • radius – contact radius (Å), default is 4.0
  • extend – output same 'residue', 'chain', or 'segment' along with contacting atoms
  • prefix – prefix for output file, default is target filename
  • suffix – output filename suffix, default is ligand filename