Contact Identification

This module defines a routine for contact identification.

prody_contacts(**kwargs)

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.

Parameters:

• 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