vermouth.processors.processor module

Provides an abstract base class for processors.

class vermouth.processors.processor.Processor[source]

Bases: object

An abstract base class for processors. Subclasses must implement a run_molecule method.


Process a single molecule. Must be implemented by subclasses.

Parameters:molecule (vermouth.molecule.Molecule) – The molecule to process.
Returns:Either the provided molecule, or a brand new one.
Return type:vermouth.molecule.Molecule

Process system.

Parameters:system (vermouth.system.System) – The system to process. Is modified in-place.