Class ChemSearcher


  • public class ChemSearcher
    extends java.lang.Object
    • Constructor Summary

      Constructors 
      Constructor Description
      ChemSearcher()  
    • Method Summary

      All Methods Static Methods Instance Methods Concrete Methods 
      Modifier and Type Method Description
      java.util.LinkedHashMap<java.lang.String,​java.util.List<java.util.List<java.lang.Integer>>> generateCustomBoMFingeprint​(org.openscience.cdk.interfaces.IAtomContainer atc, java.util.LinkedHashMap<java.lang.String,​java.lang.String> patterns, org.openscience.cdk.interfaces.IChemObjectBuilder builder)  
      static java.util.LinkedHashMap<java.lang.String,​java.lang.String> getCustomAtomFingerprintPatterns()  
      static java.util.LinkedHashMap<java.lang.String,​java.lang.String> getCustomBoMFingerprintPatterns()  
      static void main​(java.lang.String[] args)  
      • Methods inherited from class java.lang.Object

        equals, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait
    • Constructor Detail

      • ChemSearcher

        public ChemSearcher()
    • Method Detail

      • getCustomAtomFingerprintPatterns

        public static java.util.LinkedHashMap<java.lang.String,​java.lang.String> getCustomAtomFingerprintPatterns()
                                                                                                                 throws java.lang.Exception
        Throws:
        java.lang.Exception
      • getCustomBoMFingerprintPatterns

        public static java.util.LinkedHashMap<java.lang.String,​java.lang.String> getCustomBoMFingerprintPatterns()
                                                                                                                throws java.lang.Exception
        Returns:
        : A HashMap with the SMARTS expressions for functional groups and structural patterns
        Throws:
        java.lang.Exception
      • generateCustomBoMFingeprint

        public java.util.LinkedHashMap<java.lang.String,​java.util.List<java.util.List<java.lang.Integer>>> generateCustomBoMFingeprint​(org.openscience.cdk.interfaces.IAtomContainer atc,
                                                                                                                                             java.util.LinkedHashMap<java.lang.String,​java.lang.String> patterns,
                                                                                                                                             org.openscience.cdk.interfaces.IChemObjectBuilder builder)
                                                                                                                                      throws org.openscience.cdk.exception.CDKException
        Throws:
        org.openscience.cdk.exception.CDKException
      • main

        public static void main​(java.lang.String[] args)
                         throws java.lang.Exception
        Throws:
        java.lang.Exception