smartsexplore.parsers module

Parsing code for file formats and program outputs

smartsexplore.parsers.parse_moleculematch(iterable)

Parses an iterable of lines of output of molecules matched with SMARTS, and yields:

• for each pair: a 2-tuple of (smartsID, moleculeID)

smartsexplore.parsers.parse_smartscompare(iterable)

Parses an iterable of lines of SMARTScompare output, and yields:

• once: the SMARTScompare mode, as a string (Similarity/SubsetOfFirst/Identical/SubsetOfSecond)

• for each pair: a 5-tuple of (line no., left name, right name, MCS similarity, SP similarity)