Package chemaxon.calculations.bbb
Enum Class BBBFunction
- All Implemented Interfaces:
Serializable
,Comparable<BBBFunction>
,java.lang.constant.Constable
Base phys-chem property calculators and its score functions for BBB score calculation.
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Nested Class Summary
Nested classes/interfaces inherited from class java.lang.Enum
Enum.EnumDesc<E extends Enum<E>>
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Enum Constant Summary
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Method Summary
Modifier and TypeMethodDescriptionCalculates the BBB property, its score and its multiplied score.static BBBFunction
Returns the enum constant of this class with the specified name.static BBBFunction[]
values()
Returns an array containing the constants of this enum class, in the order they are declared.
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Enum Constant Details
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ARO_R
Number of aromatic rings. -
HA
Number of heavy atoms. -
MWHBN
MW^(-0.5) * (HBN), where HBN = HBA + HBD
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TPSA
Topological polar surface area. -
PKA
PKa calculation for bbb score.
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Method Details
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values
Returns an array containing the constants of this enum class, in the order they are declared.- Returns:
- an array containing the constants of this enum class, in the order they are declared
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valueOf
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.)- Parameters:
name
- the name of the enum constant to be returned.- Returns:
- the enum constant with the specified name
- Throws:
IllegalArgumentException
- if this enum class has no constant with the specified nameNullPointerException
- if the argument is null
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calculate
Calculates the BBB property, its score and its multiplied score.- Parameters:
molecule
- input structure- Returns:
- the calculated BBB property
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