MQL – User's Guide
Contents
1. MQL User s Guide MQL is developed for substructure matching Recently it contains plugins for CDK but plugins for every other toolkit can be easily included These code snippets give you an idea how to integrate MQL into your CDK Project 01 MQLMatcher controller null 02 try 03 controller MQLMatcher getInstance 04 catch PluginInitializeException e 05 e printStackTrace 06 Jie String querystring T SF are eio ese LT 08 MQLQuery query new MQLQuery O98 trys f 10 MOLParser parseQuery queryString query a ales catch ParseException e T22 e printStackTrace 1 33 catch TokenMgrError e 14 e printStackTrace Tos 16 query initialize 17 String smilesstring C1 CC2 CC CC C2 CC CC C1 18 SmilesParser smilesparser new SmilesParser 19 CDKMoleculeWrapper molecule null 20 HydrogenAdder hadder Ze tty f 22 Molecule mol smilesparser parseSmiles smilesstring 233 IsotopeFactory ifac IsotopeFactory getInstance 24 ifac configureAtoms mol 25 hadder new HydrogenAdder new ValencyChecker 26 hadder addHydrogensToSatisfyValency mol Ox i 28 molecule new CDKMoleculeWrapper mol 29s catch Exception e 30 e printStackTrace 3L 32 controller initializeQuery query 33 controller initializeMolecule molecule 34 UllmanMatchingAlgorithm matchin2. gAlgo new UllmanMatchingAlgorithm 35 matchingAlgo getUniqueMatchings query molecule controller Lines 01 06 create an instance of an MQLMatcher MQLMatcher is a loads the plugins which are responsible for the matching Lines 07 16 initialize the query The query is a graph the static parser processes the querystring Lines 17 31 creates a molecule wrapper for CDK Toolkit molecules Line 32 initializes the query within the matcher line 33 the moleculeWrapper Line 34 and 35 perform the matching Please consult the javadoc for different types of matching routines
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