atom2port¶

mbuild_polybuild.toolbox.atom2port(Obj, atom_type='NO')[source]¶

Replace specific atom types with ports in the given trajectory.

Parameters:

Obj (mb.Compound) – The compound instance for which to create ports.
atom_type (str, optional, default=”NO”) – Atom type to be replaced with a port. Comparison is case-insensitive.

Examples

>>> from mbuild import Compound
>>> compound = Compound()
>>> atom2port(compound, atom_type="H")