new Canonicalizer()
A entry class to execute molecule canonicalization job.
User should use this class rather than call concrete CanonicalizationExecutor directly.
Methods
-
canonicalize(structFragmentOrCtab, executorId)
-
Use specified method or default one (if executorId is not set) to canonicalize a structure fragment or ctab.
Parameters:
Name Type Description structFragmentOrCtabVariant executorIdString -
getExecutor(id) → {Kekule.CanonicalizationExecutor}
-
Returns a instance of registered executor class.
Parameters:
Name Type Description idString Returns:
- Type
- Kekule.CanonicalizationExecutor
-
registerExecutor(id, executorClasses, asDefault)
-
Register a canonicalization executor class. Executor class should be a descendant of Kekule.CanonicalizationExecutor.
Parameters:
Name Type Description idString executorClassesVariant Array of three related classes: [Indexer, NodeSorter, ConnectorSorter], or a custom canonicalization class deprived from Kekule.CanonicalizationCustomExecutor. asDefaultBool Whether this executor should be the default one to canonicalize molecule.