Package chemaxon.calculations.cnsmpo

Enum CnsMpoFunction

java.lang.Object

java.lang.Enum<CnsMpoFunction>

chemaxon.calculations.cnsmpo.CnsMpoFunction

All Implemented Interfaces:

Serializable, Comparable<CnsMpoFunction>

@PublicAPI
public enum CnsMpoFunction
extends Enum<CnsMpoFunction>

Base phys-chem property calculators and its score functions for CNS MPO calculation.

Enum Constant Summary

Enum Constants

Enum Constant	Description
HBD	Number of hydrogen-bond donors.
LOGD	Calculated distribution coefficient az pH 7.4.
LOGP	Lipophilicity, calculated partition coefficient.
MW	Molecular weight.
PKA	Most basic center (pKa).
TPSA	Topological polar surface area.

Method Summary

Modifier and Type	Method	Description
CnsMpo.Property	calculate(Molecule molecule)	Calculates the CNS MPO property and its score.
static CnsMpoFunction	valueOf(String name)	Returns the enum constant of this type with the specified name.
static CnsMpoFunction[]	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

LOGP

public static final CnsMpoFunction LOGP

Lipophilicity, calculated partition coefficient.

LOGD

public static final CnsMpoFunction LOGD

Calculated distribution coefficient az pH 7.4.

MW

public static final CnsMpoFunction MW

Molecular weight.

TPSA

public static final CnsMpoFunction TPSA

Topological polar surface area.

HBD

public static final CnsMpoFunction HBD

Number of hydrogen-bond donors.

PKA

public static final CnsMpoFunction PKA

Most basic center (pKa).

Method Detail

values

public static CnsMpoFunction[] 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 (CnsMpoFunction c : CnsMpoFunction.values())
    System.out.println(c);

Returns:

an array containing the constants of this enum type, in the order they are declared

valueOf

public static CnsMpoFunction 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 CnsMpo.Property calculate(Molecule molecule)

Calculates the CNS MPO property and its score.

Parameters:

molecule - input structure

Returns:

the calculated CNS MPO property