Package chemaxon.calculations.bbb

Enum BBBFunction

java.lang.Object

java.lang.Enum<BBBFunction>

chemaxon.calculations.bbb.BBBFunction

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.

Enum Constant Summary

Enum Constants

Enum Constant	Description
ARO_R	Number of aromatic rings.
HA	Number of heavy atoms.
MWHBN	MW^(-0.5) * (HBN), where HBN = HBA + HBD.
PKA	PKa calculation for bbb score.
TPSA	Topological polar surface area.

Method Summary

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.

Methods inherited from class java.lang.Enum

clone, compareTo, equals, finalize, getDeclaringClass, hashCode, name, ordinal, toString, valueOf

Methods inherited from class java.lang.Object

getClass, notify, notifyAll, wait, wait, wait

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())
    System.out.println(c);

Returns:

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.)

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 BBB.Property calculate(Molecule molecule)

Calculates the BBB property, its score and its multiplied score.

Parameters:

molecule - input structure

Returns:

the calculated BBB property