mbuild_polybuild.aa_functional_groups.mhta.MHTA.to_pybel¶

MHTA.to_pybel(box=None, title='', residues=None, include_ports=False, infer_residues=False)¶

Create a pybel.Molecule from a Compound.

Parameters:

box (mb.Box, def None)
title (str, optional, default=self.name) – Title/name of the ParmEd Structure
residues (str of list of str) – Labels of residues in the Compound. Residues are assigned by checking against Compound.name.
include_ports (boolean, optional, default=False) – Include all port atoms when converting to a Structure.
infer_residues (bool, optional, default=False) – Attempt to assign residues based on names of children

Return type:

pybel.Molecule