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 Details

    • SolubilityCalculator

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

      public SolubilityCalculator()
  • Method Details