Class ReactionMatcher

Given a reaction (rdf, sdf, smi) and a reaction pattern (smirks), compare if they are the same or not.

Instance Methods

[hide private]

__init__(self)
Constructor.

runByReaction(self, molReaction, molPattern)
Compare two records from reaction inputFile and pattern inputFile.

runByReagent(self, reactionSmi, reagent)
Return whether the reaction SMILES fits under the reagent model.

Method Details

[hide private]

runByReaction(self, molReaction, molPattern)

Compare two records from reaction inputFile and pattern inputFile. To output yes(1) or no(0)

runByReagent(self, reactionSmi, reagent)

Return whether the reaction SMILES fits under the reagent model. That is, will applying the reagent model to the reactant side of the reaction equation yield the same product side?