Package com.chemaxon.calculations.solubility

Class SolubilityCalculator

java.lang.Object

com.chemaxon.calculations.solubility.SolubilityCalculator

All Implemented Interfaces:

TaggedCalculator

@PublicApi
public class SolubilityCalculator
extends Object
implements TaggedCalculator

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)
Set<CalculatorTag>	tags()	Returns the set of tags reported by this calculator.

Methods inherited from class java.lang.Object

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

Constructor Details

SolubilityCalculator

public SolubilityCalculator(com.chemaxon.calculations.solubility.fragments.FragmentBasedSolubilityParameters parameters)

Constructor.

SolubilityCalculator

public SolubilityCalculator()

Method Details

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

tags

public Set<CalculatorTag> tags()

Description copied from interface: TaggedCalculator

Returns the set of tags reported by this calculator. The same tags should be returned unless the calculator is modified using a mutator method, e.g. if some settings are changed.

New tags can be introduced and reported in the future by existing calculators, so do not depend on the exact set of reported tags, only check for the presence of certain tags.

Specified by:

tags in interface TaggedCalculator

Returns:

the tags