Package com.chemaxon.clustering.framework

Hierarchic structural framework based clustering.

See: Description

Interface Summary

Interface	Description
FrameworkClusteringResults	Results of a framework based clustering.
FrameworkIndex<F>	Index association for frameworks.

Class Summary

Class	Description
BemisMurckoClustering	Convenience utilities for using Bemis-Murcko clustering.
FrameworkClustering	Create cluster hierarchy from framework associations.
FrameworkClusteringResultsMolImpl	Implementation of FrameworkClusteringResults.
FrameworkClusteringResultsSmiImpl	Implementation of FrameworkClusteringResults.
MoleculeFrameworks	Molecule transformations used in Bemis-Murcko clustering.
RemoveSidechainsMolwalk	Remove side chains of the structure.
RemoveSidechainsSc	Remove side chains of the structure.
SimpleFrameworkAssociation<T>	Simple implementation of FrameworkIndex with retrieval.

Package com.chemaxon.clustering.framework Description

Hierarchic structural framework based clustering. Currently a version of Bemis-Murcko clustering is provided by this package. See class BemisMurckoClustering and FrameworkClusteringResults for for details.

Structures are clustered based on their structural frameworks. Each input structure is associated with one or more consecutive frameworks which can be considered as generalized versions of the structure. Structures having the same immediate next framework are grouped into the same cluster. Frameworks are grouped into further clusters based on their immediate next frameworks.

Frameworks must satisfy the following requirements:

• Each structure must have at least one but finite number of frameworks associated.
• No associated framework can be repeated.
• Framework association must not depend on other structures or structure atom order.
• Framework association must be deterministic and repeatable.
• The same structure/framework must have the same parent framework associated.