Class 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 Detail

      • SolubilityCalculator

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

        public SolubilityCalculator()