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

  • 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