Module ReactionClassifier

Classes

[hide private]

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

Functions

[hide private]

main(argv)
Main method, callable from command line

extractReactants(molReaction)

generateProducts(smirksPattern, reactantMolList)

extractProducts(molReaction)

compareProducts(expectedProductMol, generatedProductIter)
Go through every product in the generated product iterator and return True if any of them match the expected product.

reactionDatabaseistream(reactionDatabaseFile)
read reaction records

reactionPatternistream(reactionPatternFile)
read reaction patterns

Function Details

[hide private]

compareProducts(expectedProductMol, generatedProductIter)

Go through every product in the generated product iterator and return True if any of them match the expected product. Match determined by standard (isomeric) SMILES representation.