com.chemaxon.calculations.solubility

Class SolubilityCalculator

java.lang.Object

com.chemaxon.calculations.solubility.SolubilityCalculator

public class SolubilityCalculator
extends Object

Solubility calculator.
API usage example:

    // read input molecule
    MolImporter mi = new MolImporter("test.mol");
    Molecule mol = mi.read();
    mi.close();

    // construct calculator
    SolubilityCalculator calculator = new SolubilityCalculator();

    // calculate intrinsic solubility
    SolubilityResult result1 = calculator.calculateIntrinsicSolubility(mol);
    double sol1 = result.getSolubility();                            // intrinsic solubility
    String category1 = result.getSolubilityCategory().shortName();   // intrinsic solubility category

    // calculate pH-dependent solubility
    SolubilityResult result2 = calculator.calculatePhDependentSolubility(mol, 7.4);
    double sol2 = result2.getSolubility();                            // solubility at pH 7.4
    String category2 = result2.getSolubilityCategory().shortName();   // solubility category at pH 7.4

    // do something with the results ...
 

Author:

Laszlo Antal

Constructor Summary

Constructors

Constructor and Description
SolubilityCalculator() Constructor.

Method Summary

Methods

Modifier and Type	Method and Description
SolubilityResult	calculateIntrinsicSolubility(Molecule data) Calculates intrinsic solubility.
SolubilityResult	calculatePhDependentSolubility(Molecule data, double pH) Calculates pH-dependent solubility.
SolubilityResult[]	calculatePhDependentSolubility(Molecule data, double[] pH) Calculates pH-dependent solubilities.
List<chemaxon.calculator.CalculatorInputValidator.CalculatorError>	check(Molecule data)

Methods inherited from class java.lang.Object

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

Constructor Detail

SolubilityCalculator

public SolubilityCalculator()

Constructor.

Method Detail

check

public List<chemaxon.calculator.CalculatorInputValidator.CalculatorError> check(Molecule data)

See Also:

Calculator.check(java.lang.Object)

calculateIntrinsicSolubility

public SolubilityResult calculateIntrinsicSolubility(Molecule data)
                                              throws IllegalArgumentException

Calculates intrinsic solubility.

Parameters:

data - input molecule

Returns:

solubility result object

Throws:

IllegalArgumentException

calculatePhDependentSolubility

public SolubilityResult calculatePhDependentSolubility(Molecule data,
                                              double pH)
                                                throws IllegalArgumentException

Calculates pH-dependent solubility.

Parameters:

data - input molecule

pH - pH value

Returns:

solubility result object

Throws:

IllegalArgumentException

calculatePhDependentSolubility

public SolubilityResult[] calculatePhDependentSolubility(Molecule data,
                                                double[] pH)
                                                  throws IllegalArgumentException

Calculates pH-dependent solubilities.

Parameters:

data - input molecule

pH - pH values

Returns:

array of solubility results

Throws:

IllegalArgumentException