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:
 try (MolImporter mi = new MolImporter("test.mol")) {
     // read input molecule
     Molecule mol = mi.read();
    
     // construct calculator
     SolubilityCalculator calculator = new SolubilityCalculator();
    
     // calculate intrinsic solubility
     SolubilityResult result1 = calculator.calculateIntrinsicSolubility(mol);
     double sol1 = result1.getSolubility();                            // intrinsic solubility
     String category1 = result1.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