Package chemaxon.calculations.admet

Class HergActivityPredictor

java.lang.Object

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 Summary

Modifier and Type	Method	Description
static HergActivityPredictor	load()	Initializes the default hERG activity model.
HergActivityPrediction	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 HergActivityPredictor load()

Initializes the default hERG activity model.

See Also:

• Chemaxon hERG activity

predict

public HergActivityPrediction predict(Molecule molecule)

Runs the prediction of the given molecule.

Parameters:

molecule - the input molecule

Returns:

the prediction result