Package com.actelion.research.chem.reaction.mapping
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Class Summary Class Description ChemicalRule A ChemicalRule is basically a chemical reaction (transformation) defined by a reaction substructure and a product substructure with full stoichiometry and completely mapped atoms.ChemicalRuleEnhancedReactionMapper MappingScorer ReactionCenterMapper This is a helper class for the RuleEnhancedMapper, which expects most of a reaction's atoms to be already mapped using an MCS or similarity guided graph-matching approach.RootAtomPairSource SimilarityGraphBasedReactionMapper