Package denoptim.fragmenter

Classes
class	BridgeHeadFindingRule
	SMARTS-based rules to identify potential bridge head atoms for ring fusion operations. More...
class	ClusterableFragment
	Represents a fragment that can be clustered based on the 3*N coordinate of atoms and attachment points, i.e., N is the sum of atoms and attachment points. More...
class	ClusterableFragmentTest
	Unit test for fragmenter's tools. More...
class	ConformerExtractorTask
	Task that analyzes an isomorphic family of fragments to identify the most representative fragment (i.e., the champion). More...
class	ConformerExtractorTaskTest
	Unit test for fragmenter's tools. More...
class	DynamicCentroidCluster
	A cluster with a centroid that can be updated after definition of the cluster. More...
class	DynamicCentroidClusterTest
	Unit test for fragmenter's tools. More...
class	FragmentAlignement
	Class performing the alignment of Fragments. More...
class	FragmentAlignementTest
	Unit test for fragmenter's tools. More...
class	FragmentClusterer
class	FragmentClustererTest
	Unit test for fragmenter's tools. More...
class	FragmenterTask
	Task that performs the various steps in the process that prepares chemical structured to be chopped, chops them, and post-process the resulting fragments. More...
class	FragmenterTools
class	FragmenterToolsTest
	Unit test for fragmenter's tools. More...
class	ParallelConformerExtractionAlgorithm
	Runs threads that extract the most representative conformer of fragments given as input. More...
class	ParallelFragmentationAlgorithm
	Fragments a list of chemical systems by running parallel fragmentation tasks. More...
class	ParallelFragmentationAlgorithmTest
	Unit test for fparallel ragmentation algorithm components. More...
enum	ScaffoldingPolicy
	Defines how to define the scaffold vertex of a graph. More...