Hierarchic structural framework based clustering. Currently a version of Bemis-Murcko clustering is provided by this package. See class
FrameworkClusteringResultsfor 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.
Interface Summary Interface Description FrameworkClusteringResultsResults of a framework based clustering.
Class Summary Class Description BemisMurckoClusteringConvenience utilities for using Bemis-Murcko clustering.