vermouth.processors.attach_mass module

Provides a processor that assigns a mass attribute to every node in a molecule based on it’s element.

class vermouth.processors.attach_mass.AttachMass(attribute='mass')

Bases: Processor

run_molecule(molecule)

vermouth.processors.attach_mass.attach_mass(molecule, attribute='mass')

For every atom in molecule look up it’s element in ATOM_MASSES, and assign that value to attribute.

Parameters:

• molecule (networkx.Graph) – The molecule to process. Is modified in-place.

• attribute (collections.abc.Hashable) – The attribute the mass is assigned to.