Enum CnsMpoFunction

    • Enum Constant Detail

      • LOGP

        public static final CnsMpoFunction LOGP
        Lipophilicity, calculated partition coefficient.
      • LOGD

        public static final CnsMpoFunction LOGD
        Calculated distribution coefficient az pH 7.4.
      • TPSA

        public static final CnsMpoFunction TPSA
        Topological polar surface area.
      • HBD

        public static final CnsMpoFunction HBD
        Number of hydrogen-bond donors.
      • PKA

        public static final CnsMpoFunction PKA
        Most basic center (pKa).
    • Method Detail

      • values

        public static CnsMpoFunction[] 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 (CnsMpoFunction c : CnsMpoFunction.values())
            System.out.println(c);
        
        Returns:
        an array containing the constants of this enum type, in the order they are declared
      • valueOf

        public static CnsMpoFunction 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.)
        Parameters:
        name - the name of the enum constant to be returned.
        Returns:
        the enum constant with the specified name
        Throws:
        IllegalArgumentException - if this enum type has no constant with the specified name
        NullPointerException - if the argument is null
      • calculate

        public CnsMpo.Property calculate​(Molecule molecule)
        Calculates the CNS MPO property and its score.
        Parameters:
        molecule - input structure
        Returns:
        the calculated CNS MPO property