Package chemaxon.calculations.bbb
Enum BBBFunction
- java.lang.Object
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- java.lang.Enum<BBBFunction>
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- chemaxon.calculations.bbb.BBBFunction
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- All Implemented Interfaces:
Serializable
,Comparable<BBBFunction>
@PublicAPI public enum BBBFunction extends Enum<BBBFunction>
Base phys-chem property calculators and its score functions for BBB score calculation.
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Method Summary
All Methods Static Methods Instance Methods Concrete Methods Modifier and Type Method Description BBB.Property
calculate(Molecule molecule)
Calculates the BBB property, its score and its multiplied score.static BBBFunction
valueOf(String name)
Returns the enum constant of this type with the specified name.static BBBFunction[]
values()
Returns an array containing the constants of this enum type, in the order they are declared.
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Enum Constant Detail
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ARO_R
public static final BBBFunction ARO_R
Number of aromatic rings.
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HA
public static final BBBFunction HA
Number of heavy atoms.
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MWHBN
public static final BBBFunction MWHBN
MW^(-0.5) * (HBN), where HBN = HBA + HBD
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TPSA
public static final BBBFunction TPSA
Topological polar surface area.
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PKA
public static final BBBFunction PKA
PKa calculation for bbb score.
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Method Detail
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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()) System.out.println(c);
- Returns:
- an array containing the constants of this enum type, in the order they are declared
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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.)- 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 nameNullPointerException
- if the argument is null
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calculate
public BBB.Property calculate(Molecule molecule)
Calculates the BBB property, its score and its multiplied score.- Parameters:
molecule
- input structure- Returns:
- the calculated BBB property
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