Package chemaxon.calculations.bbb

Class BBB

java.lang.Object

chemaxon.calculations.bbb.BBB

@PublicAPI
public class BBB
extends Object

BBB score calculator.

Scientific paper: https://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.9b01220

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	BBB.Property	Simple DTO that contains the predicted value, its BBB score and the BBB score multiplied with the corresponding BBB multiplier.

Method Summary

Modifier and Type	Method	Description
static BBB	calculate(Molecule molecule)	Calculates the BBB properties and scores of the given Molecule.
Map<BBBFunction,BBB.Property>	properties()	Returns the calculated phys-chem properties and scores.
double	score()	Calculates the BBB score from properties.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Method Details

properties

public Map<BBBFunction,BBB.Property> properties()

Returns the calculated phys-chem properties and scores.

score

public double score()

Calculates the BBB score from properties.

Returns:

the sum of property's multiplied scores

calculate

public static BBB calculate(Molecule molecule)

Calculates the BBB properties and scores of the given Molecule.

Parameters:

molecule - input structure

Returns:

the BBB