Package com.chemaxon.calculations.solubility

Class SolubilityCalculator

java.lang.Object

com.chemaxon.calculations.solubility.SolubilityCalculator

@PublicAPI
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 ...
 

Constructor Summary

Constructors

Constructor	Description
SolubilityCalculator()
SolubilityCalculator(com.chemaxon.calculations.solubility.fragments.FragmentBasedSolubilityParameters parameters)	Constructor.

Method Summary

Modifier and Type	Method	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.
SolubilityResult[]	calculatePhDependentSolubility(Molecule data, double lower, double upper, double step)	Calculates pH-dependent solubilities.
List<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(com.chemaxon.calculations.solubility.fragments.FragmentBasedSolubilityParameters parameters)

Constructor.

SolubilityCalculator

public SolubilityCalculator()

Method Detail

check

public List<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

calculatePhDependentSolubility

public SolubilityResult[] calculatePhDependentSolubility(Molecule data,
                                                         double lower,
                                                         double upper,
                                                         double step)
                                                  throws IllegalArgumentException

Calculates pH-dependent solubilities.

Parameters:

data - input molecule

Returns:

array of solubility results

Throws:

PluginException

IllegalArgumentException