OpenFF NAGL 0.5.0+1.g92d3302.dirty documentation

openff-nagl

NAGLToolkitRegistry

class openff.nagl.toolkits.registry.NAGLToolkitRegistry(toolkit_precedence: List[NAGLToolkitWrapperMeta | NAGLToolkitWrapperBase | str] | None = None, exception_if_unavailable: bool = True, _register_imported_toolkit_wrappers: bool = False)

Bases: ToolkitRegistry

Methods

add_toolkit	Append a ToolkitWrapper onto the list of toolkits in this ToolkitRegistry
deregister_toolkit	Remove a ToolkitWrapper from the list of toolkits in this ToolkitRegistry

add_toolkit(toolkit_wrapper: NAGLToolkitWrapperMeta | NAGLToolkitWrapperBase | str)

Append a ToolkitWrapper onto the list of toolkits in this ToolkitRegistry

Warning

This API is experimental and subject to change.

Parameters:

toolkit_wrapper (openff.toolkit.utils.ToolkitWrapper) – The ToolkitWrapper object to add to the list of registered toolkits

Raises:

InvalidToolkitError – If toolkit_wrapper is not a ToolkitWrapper or subclass

deregister_toolkit(toolkit_wrapper: NAGLToolkitWrapperMeta | NAGLToolkitWrapperBase | str)

Remove a ToolkitWrapper from the list of toolkits in this ToolkitRegistry

Warning

This API is experimental and subject to change.

Parameters:

toolkit_wrapper (instance or subclass of ToolkitWrapper) – The toolkit wrapper to remove from the registry

Raises:

• InvalidToolkitError – If toolkit_wrapper is not a ToolkitWrapper or subclass

• ToolkitUnavailableException – If toolkit_wrapper is not found in the registry