Enum Class CnsMpoFunction

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

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

    • LOGP

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

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

      public static final CnsMpoFunction MW
      Molecular weight.
    • 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 Details

    • values

      public static CnsMpoFunction[] 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 CnsMpoFunction 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 CnsMpo.Property calculate(Molecule molecule)
      Calculates the CNS MPO property and its score.
      molecule - input structure
      the calculated CNS MPO property