Class HergActivityPredictor

java.lang.Object
com.chemaxon.calculations.admet.HergActivityPredictor

@PublicApi public class HergActivityPredictor extends Object
hERG activity predictor.

API usage example:

 
    var predictor = HergActivityPredictor.load();
    var molecule = MolImporter.importMol("CC(=O)OC1=CC=CC=C1C(O)=O");
    var result = predictor.predict(molecule);
    var hergActivity = result.value();
    var estimatedError = result.error();
 
 
  • Method Details

    • load

      public static HergActivityPredictor load()
      Initializes the default hERG activity model.
      See Also:
    • predict

      public com.chemaxon.calculations.admet.HergActivityPrediction predict(Molecule molecule)
      Runs the prediction of the given molecule.
      Parameters:
      molecule - the input molecule
      Returns:
      the prediction result