gufe.components.component¶
Classes
|
Base class for an individual item in a larger chemical system |
- class gufe.components.component.Component(*args, **kwargs)¶
Base class for an individual item in a larger chemical system
Individual items could be as small as a single molecule, or as large as an entire biological assembly.
These items are used as pieces of a
ChemicalSystem.- abstract property name: str¶
- abstract property total_charge: int | None¶
Net formal charge for the
Component, if defined.
- validate()¶
Validate this Component.
This method may be overridden by subclasses to implement component-specific consistency or sanity checks.
Implementations should raise an exception if validation fails. The base implementation performs no checks.