Package chemaxon.calculations.bbb

Class BBB

java.lang.Object
chemaxon.calculations.bbb.BBB
@PublicApi public class BBB extends Object
BBB score calculator.

Scientific paper: https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.9b01220

  • Nested Class Summary

    Nested Classes
    Modifier and Type
    Class
    Description
    static class 
    BBB.Property
    Simple result class that contains the predicted value, its BBB score, and the BBB score multiplied by the corresponding BBB multiplier.

  • Method Summary

    Modifier and Type
    Method
    Description
    static BBB
    calculate(Molecule molecule)
    Calculates the BBB properties and scores of the given Molecule.
    Map<BBBFunction,BBB.Property>
    properties()
    Returns the calculated phys-chem properties and scores.
    double
    score()
    Calculates the BBB score from properties.

    Methods inherited from class java.lang.Object

    clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

  • Method Details

    • properties

      public Map<BBBFunction,BBB.Property> properties()
      Returns the calculated phys-chem properties and scores.

    • score

      public double score()
      Calculates the BBB score from properties.
      Returns:
      the sum of property's multiplied scores

    • calculate

      public static BBB calculate(Molecule molecule)
      Calculates the BBB properties and scores of the given Molecule.
      Parameters:
      molecule - input structure
      Returns:
      the BBB