API Hydrogen bonds#

get_hbonds(molecular_system[, selection, ...])

Detecting sparse hydrogen bonds with an explicitly attributed criterion.

get_acceptor_atoms(molecular_system[, ...])

Identify acceptor atoms within a molecular system for hydrogen-bond detection.

get_donor_atoms(molecular_system[, ...])

Identifying donor atoms and their covalently attached hydrogens.

get_buch_hbonds(molecular_system[, ...])

Calculating hydrogen bonds using the Buch geometric criteria.

get_luzard_chandler_hbonds(molecular_system)

Calculating hydrogen bonds using the Luzard–Chandler geometric criteria.