Package chemaxon.calculations.cnsmpo

Class CnsMpo

java.lang.Object

chemaxon.calculations.cnsmpo.CnsMpo

@PublicApi
public class CnsMpo
extends Object

CNS MPO score calculator.

Scientific paper: https://pubs.acs.org/doi/pdf/10.1021/acschemneuro.6b00029

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	CnsMpo.Property	Simple DTO that contains the predicted value and its CNS MPO score.

Method Summary

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

Returns the calculated phys-chem properties and scores.

score

public double score()

Calculates the CNS MPO score from properties.

Returns:

the sum of property"s scores

calculate

public static CnsMpo calculate(Molecule molecule)

Calculates the CNS MPO properties and scores of the given molecule.

Parameters:

molecule - input structure

Returns:

the CNS MPO