public static IReadOnlyList <ChemicalWithData> GetSet(Dictionary <string, string> Modelinfo, TbScale ScaleDeclaration, String Set)
{
List <ChemicalWithData> SetList = new List <ChemicalWithData>();
var setup = new BridgeSetup(false);
//setup.AddAllJarsClassPath(@"B:\ToolboxAddinExamples\lib");
setup.AddAllJarsClassPath(System.IO.Path.GetDirectoryName(System.Reflection.Assembly.GetExecutingAssembly().Location));
Bridge.CreateJVM(setup);
Bridge.RegisterAssembly(typeof(ChemicalinSet).Assembly);
java.util.List list = ChemicalinSet.getDataset(Modelinfo["tag"], Set);
if (list.size() == 0)
{
return(SetList);
}
for (int i = 0; i < list.size(); i++)
{
TbData Mockdescriptordata = new TbData(new TbUnit(TbScale.EmptyRatioScale.FamilyGroup, TbScale.EmptyRatioScale.BaseUnit), new double?());
ChemicalinSet cur_Chemical = (ChemicalinSet)list.get(i);
TbData cur_exp = (TbData)Utilities.ConvertData(cur_Chemical.getExperimental(), ScaleDeclaration, Modelinfo);
SetList.Add(new ChemicalWithData(cur_Chemical.getCAS(), new[] { "N.A." }, cur_Chemical.getSmiles(),
new TbDescribedData[] { new TbDescribedData(Mockdescriptordata, null) },
new TbDescribedData(cur_exp, null)));
}
return(SetList);
}
//works only with a training set
public static TbQsarStatistics M4RatioModelStatistics(String tag)
{
//Not Working
var setup = new BridgeSetup(false);
//setup.AddAllJarsClassPath(@"B:\ToolboxAddinExamples\lib");
setup.AddAllJarsClassPath(System.IO.Path.GetDirectoryName(System.Reflection.Assembly.GetExecutingAssembly().Location));
Bridge.CreateJVM(setup);
Bridge.RegisterAssembly(typeof(ChemicalinSet).Assembly);
int nMolTrain = ChemicalinSet.getnMolTrain(tag);
int nMolTest = ChemicalinSet.getnMolTest(tag);
return(new TbQsarStatistics(nMolTrain, nMolTrain, nMolTest, nMolTest));
}
