Class | Description |
---|---|
AtomMappingTools | |
AtomMatcher |
Defines compatibility checking of atoms for (subgraph)-isomorphism mapping.
|
BondMatcher |
Defines compatibility checking of bonds for (subgraph)-isomorphism mapping.
|
ComponentGrouping |
A predicate for verifying component level grouping in query/target structure
matching.
|
IsomorphismTester |
A too simplistic implementation of an isomorphism test for chemical graphs.
|
Mappings |
A fluent interface for handling (sub)-graph mappings from a query to a target
structure.
|
Pattern |
A structural pattern for finding an exact matching in a target compound.
|
SmartsStereoMatch |
Filters SMARTS matches for those that have valid stereochemistry
configuration.
|
Ullmann |
A structure pattern which utilises the Ullmann algorithm [Ullmann J R, An Algorithm for Subgraph Isomorphism, Journal of the Association for Computing Machinery, 1976, 23:?-?, doi:10.1145/321921.321925].
|
UniversalIsomorphismTester |
This class implements a multipurpose structure comparison tool.
|
VentoFoggia |
A structure pattern which utilises the Vento-Foggia (VF) algorithm [Cordella Luigi P and Foggia Pasquale and Carlo Sansone and Vento Mario , A (Sub)Graph Isomorphism Algorithm for Matching Large Graphs, IEEE TRANSACTIONS ON PATTERN ANALYSIS AND MACHINE INTELLIGENCE, 2004, 26:10].
|
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