public PredictionAddin(TbData value, TbMetadata metadata, IReadOnlyDictionary <TbObjectId, TbData> xDescriptorsValues, IReadOnlyList <ISuportingChemicals> suportingChemicals)
{
Value = value;
Metadata = metadata;
XDescriptorsValues = xDescriptorsValues.ToDictionary(kvp => kvp.Key, kvp => kvp.Value);
SuportingChemicals = suportingChemicals;
}
public ITbPrediction Predict(ITbBasket target)
{
target.WorkTask.TbToken.ThrowIfCancellationRequested();
//understand how to pass scalar predictions
TbData predictedTbData = (TbData)Calculate(target);
// var predictedTbData = new TbData(predictedScalarData.Unit, predictedScalarData.Value);
//var targetLogKow =
// target.WorkTask.CalcService.CalculateParameter(_logKowDescriptor.Descriptor, null, target);
//mock descriptor
Dictionary <string, string> ModelPred = this.RetrieveModelPreD(target, Modelinfo);
TbData Mockdescriptordata = new TbData(new TbUnit(TbScale.EmptyRatioScale.FamilyGroup, TbScale.EmptyRatioScale.BaseUnit), new double?());
//TODO pack additional metadata into an unique object and then predicton probably will be faster
Dictionary <string, string> AdditionalMetadata = new Dictionary <string, string>()
{
{
"Guide name",
this.Modelinfo["GuideUrl"]
}
};
if (ModelPred.ContainsKey("assessment"))
{
AdditionalMetadata.Add("Assessment", ModelPred["assessment"]);
}
if (ModelPred.ContainsKey("assessment_verbose"))
{
AdditionalMetadata.Add("Brief Explanation", ModelPred["assessment_verbose"]);
}
if (ModelPred.ContainsKey("Similar_molecules_smiles"))
{
AdditionalMetadata.Add("Analogues' SMILES", ModelPred["Similar_molecules_smiles"]);
}
//if (Modelinfo.ContainsKey("QMRFlink"))
// AdditionalMetadata.Add("QMRF", Modelinfo["QMRFlink"]);
//if (Modelinfo.ContainsKey("Lambda"))
//{
// AdditionalMetadata.Add("Lambda", double.Parse(this.Modelinfo["Lambda"], CultureInfo.InvariantCulture).ToString());
//}
Dictionary <TbObjectId, TbData> matrixdescriptorvalues = new Dictionary <TbObjectId, TbData>()
{
{
this.objectId,
Mockdescriptordata
}
};
//run method Retrieve ADI, to retrieve all adi indexes
Dictionary <string, TbData> ADImetadata = this.RetrieveAdi(target, Modelinfo);
TbMetadata metadata = new TbMetadata((IReadOnlyDictionary <string, string>)AdditionalMetadata, (IReadOnlyDictionary <string, TbData>)ADImetadata);
//return new PredictionAddin(predictedTbData, predictionDescription, xData);
return(new PredictionAddin(predictedTbData, metadata, matrixdescriptorvalues, null));
}
