Hydrogen bonds#

The canonical methods are available in molsysmt.interactions.hbonds. molsysmt.hbonds remains a compatibility path for existing code.

Get acceptor atoms

Identifying potential hydrogen bond acceptor atoms

Get donor atoms

Identifying potential hydrogen bond donor heavy atoms and bonded hydrogens

Get Buch hydrogen bonds

Detecting hydrogen bonds using the Buch geometric distance criterion

Get Luzar-Chandler hydrogen bonds

Detecting hydrogen bonds using the Luzar-Chandler joint distance and angle criteria