get_contact_atoms

interface.get_contact_atoms(cutoff=8.5, allchains=False, chain1='A', chain2='B', extend_to_residue=False, only_backbone_atoms=False, excludeH=False, return_contact_pairs=False)[source]

Get rowIDs of contact atoms.

Parameters:

  • cutoff (float) – distance cutoff for calculating contact. Defaults to 8.5.

  • allchains (bool) – calculate contacts for all chains or not. Defaults to False.

  • chain1 (str) – first chain ID. Defaults to ‘A’. Used when ‘allchains’ is False.

  • chain2 (str) – second chain ID. Defaults to ‘B’. Used when ‘allchains’ is False.

  • extend_to_residue (bool) – get all atoms of the residues containing at least one contact atom. Defaults to False.

  • only_backbone_atoms (bool) – only use backbone atoms to calculate contact or not. Defaults to False.

  • excludeH (bool) – Exculde hydrogen atoms for contact calculation or not. Defaults to False.

  • return_contact_pairs (bool) – if return atomic contact pairs or not. Defaults to False.

Returns:

dict – rowID of contact atoms or rowID of contact atom pairs