Enum Class BBBFunction

All Implemented Interfaces:
Serializable, Comparable<BBBFunction>, java.lang.constant.Constable

@PublicAPI public enum BBBFunction extends Enum<BBBFunction>
Base phys-chem property calculators and its score functions for BBB score calculation.
  • Enum Constant Details

    • ARO_R

      public static final BBBFunction ARO_R
      Number of aromatic rings.
    • HA

      public static final BBBFunction HA
      Number of heavy atoms.
    • MWHBN

      public static final BBBFunction MWHBN
      MW^(-0.5) * (HBN), where HBN = HBA + HBD.
    • TPSA

      public static final BBBFunction TPSA
      Topological polar surface area.
    • PKA

      public static final BBBFunction PKA
      PKa calculation for bbb score.
  • Method Details

    • values

      public static BBBFunction[] values()
      Returns an array containing the constants of this enum class, in the order they are declared.
      an array containing the constants of this enum class, in the order they are declared
    • valueOf

      public static BBBFunction valueOf(String name)
      Returns the enum constant of this class with the specified name. The string must match exactly an identifier used to declare an enum constant in this class. (Extraneous whitespace characters are not permitted.)
      name - the name of the enum constant to be returned.
      the enum constant with the specified name
      IllegalArgumentException - if this enum class has no constant with the specified name
      NullPointerException - if the argument is null
    • calculate

      public BBB.Property calculate(Molecule molecule)
      Calculates the BBB property, its score and its multiplied score.
      molecule - input structure
      the calculated BBB property