Class SolubilityCalculator
- java.lang.Object
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- com.chemaxon.calculations.solubility.SolubilityCalculator
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@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 ...
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Constructor Summary
Constructors Constructor Description SolubilityCalculator()
SolubilityCalculator(com.chemaxon.calculations.solubility.fragments.FragmentBasedSolubilityParameters parameters)
Constructor.
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Method Summary
All Methods Instance Methods Concrete Methods 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)
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Method Detail
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check
public List<CalculatorError> check(Molecule data)
- See Also:
Calculator.check(java.lang.Object)
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calculateIntrinsicSolubility
public SolubilityResult calculateIntrinsicSolubility(Molecule data) throws IllegalArgumentException
Calculates intrinsic solubility.- Parameters:
data
- input molecule- Returns:
- solubility result object
- Throws:
IllegalArgumentException
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calculatePhDependentSolubility
public SolubilityResult calculatePhDependentSolubility(Molecule data, double pH) throws IllegalArgumentException
Calculates pH-dependent solubility.- Parameters:
data
- input moleculepH
- pH value- Returns:
- solubility result object
- Throws:
IllegalArgumentException
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calculatePhDependentSolubility
public SolubilityResult[] calculatePhDependentSolubility(Molecule data, double[] pH) throws IllegalArgumentException
Calculates pH-dependent solubilities.- Parameters:
data
- input moleculepH
- pH values- Returns:
- array of solubility results
- Throws:
IllegalArgumentException
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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
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