Enum BBBFunction

    • Enum Constant Detail

      • 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 Detail

      • values

        public static BBBFunction[] values()
        Returns an array containing the constants of this enum type, in the order they are declared. This method may be used to iterate over the constants as follows:
        for (BBBFunction c : BBBFunction.values())
        an array containing the constants of this enum type, in the order they are declared
      • valueOf

        public static BBBFunction valueOf​(String name)
        Returns the enum constant of this type with the specified name. The string must match exactly an identifier used to declare an enum constant in this type. (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 type 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