Package org.openscience.cdk.smarts

Class SmartsPattern

java.lang.Object
org.openscience.cdk.isomorphism.Pattern
org.openscience.cdk.smarts.SmartsPattern
public final class SmartsPattern extends Pattern
A Pattern for matching a single SMARTS query against multiple target compounds. The class can be used for efficiently matching many queries against a single target if setPrepare(boolean) is disabled (prepare(IAtomContainer)) should be called manually once for each molecule. Simple usage: 
 Pattern ptrn = SmartsPattern.create("O[C@?H](C)CC");

 for (IAtomContainer ac : acs) {
   if (ptrn.matches(ac)) {
       // 'ac' contains the pattern
   }
 }
Obtaining a Mappings instance and determine the number of unique matches. 
 Pattern ptrn = SmartsPattern.create("O[C@?H](C)CC");

 for (IAtomContainer ac : acs) {
   nUniqueHits += ptrn.matchAll(ac)
                      .countUnique();
 }
Author:
John May

  • Method Details

    • prepare

      public static void prepare(IAtomContainer target)

    • setPrepare

      public SmartsPattern setPrepare(boolean doPrep)
      Sets whether the molecule should be "prepared" for a SMARTS match, including set ring flags and perceiving aromaticity. The main reason to skip preparation (via prepare(IAtomContainer)) is if it has already been done, for example when matching multiple SMARTS patterns.
      Parameters:
      doPrep - whether preparation should be done
      Returns:
      self for inline calling

    • match

      public int[] match(IAtomContainer container)
      Find a matching of this pattern in the target. If no such order exist an empty mapping is returned. Depending on the implementation stereochemistry may be checked (recommended). 
      
 Pattern        pattern = ...; // create pattern
 for (IAtomContainer m : ms) {
     int[] mapping = pattern.match(m);
     if (mapping.length > 0) {
         // found mapping!
     }
 }
      Specified by:
      match in class Pattern
      Parameters:
      container - the container to search for the pattern in
      Returns:
      the mapping from the pattern to the target or an empty array

    • matchAll

      public Mappings matchAll(IAtomContainer target)
      Obtain the mappings of the query pattern against the target compound. Any initialisations required for the SMARTS match are automatically performed. The Daylight aromaticity model is applied clearing existing aromaticity. Do not use this for matching multiple SMARTS againsts the same container. 
       Pattern ptrn = SmartsPattern.create("O[C@?H](C)CC");
 int nUniqueHits = 0;

 for (IAtomContainer ac : acs) {
   nUniqueHits += ptrn.matchAll(ac)
                      .countUnique();
 }
      See Mappings for available methods.
      Specified by:
      matchAll in class Pattern
      Parameters:
      target - the target compound in which we want to match the pattern
      Returns:
      mappings of the query to the target compound
      See Also:

    • create

      public static SmartsPattern create(String smarts, IChemObjectBuilder builder)
      Create a Pattern that will match the given smarts query.
      Parameters:
      smarts - SMARTS pattern string
      builder - chem object builder used to create objects
      Returns:
      a new pattern

    • create

      public static SmartsPattern create(String smarts)
      Default SMARTS pattern constructor, passes in a null chem object builder.
      Parameters:
      smarts - SMARTS pattern string
      Returns:
      a SMARTS pattern