Package chemaxon.calculations.admet

Class HergClassPredictor

java.lang.Object

chemaxon.calculations.admet.HergClassPredictor

@PublicApi
public class HergClassPredictor
extends Object

hERG class predictor.

API usage example:

 
    var predictor = HergClassPredictor.load();
    var molecule = MolImporter.importMol("CC(=O)OC1=CC=CC=C1C(O)=O");
    var result = predictor.predict(molecule);
    var hergClass = result.value();
    var estimatedError = result.error();
 
 

Method Summary

Modifier and Type	Method	Description
static HergClassPredictor	load()	Initializes the default hERG classification model.
HergClassPrediction	predict(Molecule molecule)	Runs the prediction of the given molecule.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Method Details

load

public static HergClassPredictor load()

Initializes the default hERG classification model.

See Also:

• Chemaxon hERG classification

predict

public HergClassPrediction predict(Molecule molecule)

Runs the prediction of the given molecule.

Parameters:

molecule - the input molecule

Returns:

the prediction result