schrodinger.structutils.interactions.protein_protein_interactions module

schrodinger.structutils.interactions.protein_protein_interactions.get_interface_atoms(structs, dist=4.5)

Returns a list of protein interface atoms found in specified structures

Protein interface atoms are atoms close to an atom in a different chain, whether the same protein or not. All atoms in a residues are included if any atom in it meets this criterion.

  • structs (list[schrodinger.structure.Structure]) – list of structures to examine

  • cutoff – The minimum number of atoms in the chain to be considered

  • cutoff – int

  • dist (float) – The distance used in the definition of “close”

Return type



a list of interface atoms that belong to chains with more than cutoff residues

schrodinger.structutils.interactions.protein_protein_interactions.get_close_residues_asl(group_asl, dist=4.5)

Returns an ASL that represents protein residues close to the given group ASL and are not part of the given group ASL.

  • group_asl (str) – the group ASL to create this new ASL from

  • dist (float) – The distance used in the definition of “close”


an ASL for close residues to the given chain