PDB_complex_to_unbound_partners_matcher Class Reference

Detailed Description

Given two PDB files and their respective selected chains, infers the matchings at the chain, residue and atom level.

The chain matching is straightforward if there is one chain specified per PDB. If there are several, we assume that several chains in the complex can be matched to the same chain in the unbound version. This is motivated mostly by the cases when the receptor is an homodimer and one of the two chains has more missing atoms that the other.

NB: the default occupancy policy is set to <all> because multiple conformations do not matter for sequence alignment. see the Molecular_geometry_loader doc (1 = All, 2 = forbidden, 3 = None, 4 = Max, 5 = min).