openforcefield.utils.toolkits.ToolkitRegistry¶

class openforcefield.utils.toolkits.ToolkitRegistry(register_imported_toolkit_wrappers=False, toolkit_precedence=None, exception_if_unavailable=True)[source]¶

Registry for ToolkitWrapper objects

Examples

Register toolkits in a specified order, skipping if unavailable

>>> from openforcefield.utils.toolkits import ToolkitRegistry
>>> toolkit_registry = ToolkitRegistry()
>>> toolkit_precedence = [OpenEyeToolkitWrapper, RDKitToolkitWrapper, AmberToolsToolkitWrapper]
>>> for toolkit in toolkit_precedence:
...     if toolkit.is_available():
...         toolkit_registry.register_toolkit(toolkit)

Register specified toolkits, raising an exception if one is unavailable

>>> toolkit_registry = ToolkitRegistry()
>>> toolkits = [OpenEyeToolkitWrapper, AmberToolsToolkitWrapper]
>>> for toolkit in toolkits:
...     toolkit_registry.register_toolkit(toolkit)

Register all available toolkits in arbitrary order

>>> from openforcefield.utils import all_subclasses
>>> toolkits = all_subclasses(ToolkitWrapper)
>>> for toolkit in toolkit_precedence:
...     if toolkit.is_available():
...         toolkit_registry.register_toolkit(toolkit)

Retrieve the global singleton toolkit registry, which is created when this module is imported from all available toolkits:

>>> from openforcefield.utils.toolkits import GLOBAL_TOOLKIT_REGISTRY as toolkit_registry
>>> available_toolkits = toolkit_registry.registered_toolkits

Warning

This API is experimental and subject to change.

Attributes:	registered_toolkits List registered toolkits.

Methods

add_toolkit(toolkit_wrapper)	Append a ToolkitWrapper onto the list of toolkits in this ToolkitRegistry
call(method_name, *args, **kwargs)	Execute the requested method by attempting to use all registered toolkits in order of precedence.
register_toolkit(toolkit_wrapper[, …])	Register the provided toolkit wrapper class, instantiating an object of it.
resolve(method_name)	Resolve the requested method name by checking all registered toolkits in order of precedence for one that provides the requested method.

__init__(register_imported_toolkit_wrappers=False, toolkit_precedence=None, exception_if_unavailable=True)[source]¶

Create an empty toolkit registry.

Parameters:

register_imported_toolkit_wrappers : bool, optional, default=False If True, will attempt to register all imported ToolkitWrapper subclasses that can be found, in no particular order. toolkit_precedence : list, optional, default=None List of toolkit wrapper classes, in order of desired precedence when performing molecule operations. If None, defaults to [OpenEyeToolkitWrapper, RDKitToolkitWrapper, AmberToolsToolkitWrapper]. exception_if_unavailable : bool, optional, default=True If True, an exception will be raised if the toolkit is unavailable

Methods

__init__([…])	Create an empty toolkit registry.
add_toolkit(toolkit_wrapper)	Append a ToolkitWrapper onto the list of toolkits in this ToolkitRegistry
call(method_name, *args, **kwargs)	Execute the requested method by attempting to use all registered toolkits in order of precedence.
register_toolkit(toolkit_wrapper[, …])	Register the provided toolkit wrapper class, instantiating an object of it.
resolve(method_name)	Resolve the requested method name by checking all registered toolkits in order of precedence for one that provides the requested method.

Attributes

registered_toolkits

List registered toolkits.

registered_toolkits¶

List registered toolkits.

Warning

This API is experimental and subject to change.

Returns:	toolkits : iterable of toolkit objects

register_toolkit(toolkit_wrapper, exception_if_unavailable=True)[source]¶

Register the provided toolkit wrapper class, instantiating an object of it.

Warning

This API is experimental and subject to change.

Parameters:	toolkit_wrapper : instance or subclass of ToolkitWrapper The toolkit wrapper to register or its class. exception_if_unavailable : bool, optional, default=True If True, an exception will be raised if the toolkit is unavailable

add_toolkit(toolkit_wrapper)[source]¶

Append a ToolkitWrapper onto the list of toolkits in this ToolkitRegistry

Warning

This API is experimental and subject to change.

Parameters:	toolkit_wrapper : openforcefield.utils.ToolkitWrapper The ToolkitWrapper object to add to the list of registered toolkits

resolve(method_name)[source]¶

Resolve the requested method name by checking all registered toolkits in order of precedence for one that provides the requested method.

Parameters:	method_name : str The name of the method to resolve
Returns:	method The method of the first registered toolkit that provides the requested method name
Raises:	NotImplementedError if the requested method cannot be found among the registered toolkits

Examples

Create a molecule, and call the toolkit to_smiles() method directly

>>> from openforcefield.topology import Molecule
>>> molecule = Molecule.from_smiles('Cc1ccccc1')
>>> toolkit_registry = ToolkitRegistry(register_imported_toolkit_wrappers=True)
>>> method = toolkit_registry.resolve('to_smiles')
>>> smiles = method(molecule)

call(method_name, *args, **kwargs)[source]¶

Execute the requested method by attempting to use all registered toolkits in order of precedence.

*args and **kwargs are passed to the desired method, and return values of the method are returned

This is a convenient shorthand for toolkit_registry.resolve_method(method_name)(*args, **kwargs)

Parameters:	method_name : str The name of the method to execute
Raises:	NotImplementedError if the requested method cannot be found among the registered toolkits

Examples

Create a molecule, and call the toolkit to_smiles() method directly

>>> from openforcefield.topology import Molecule
>>> molecule = Molecule.from_smiles('Cc1ccccc1')
>>> toolkit_registry = ToolkitRegistry(register_imported_toolkit_wrappers=True)
>>> smiles = toolkit_registry.call('to_smiles', molecule)