public static IReadOnlyList <ChemicalWithData> getSet(Dictionary <string, string> Modelinfo, TbScale ScaleDeclaration, string set)
{
TbUnit qsarunit = new TbUnit(ScaleDeclaration.Name, Modelinfo["Unit"]);
List <ChemicalWithData> DataSet = new List <ChemicalWithData>();
List <Dictionary <string, string> > ChemicalsDict = CSVtoDict(Modelinfo);
foreach (Dictionary <string, string> ChemicalDict in ChemicalsDict)
{
int Cas = Convert.ToInt32(string.Join(null, System.Text.RegularExpressions.Regex.Split(ChemicalDict["CAS"], "[^\\d]")));
string name = ChemicalDict["ID"];
string smiles = ChemicalDict["SMILES"];
string SetInfo = ChemicalDict["Set"];
double Experimental = double.Parse(ChemicalDict["Exp"], CultureInfo.InvariantCulture);
if (SetInfo == set)
{
ChemicalWithData chemical = new ChemicalWithData(Cas, new[] { name }, smiles,
new[] { new TbDescribedData(new TbData(qsarunit, new double?()), null) },
new TbDescribedData(new TbData(qsarunit, Experimental), null));
DataSet.Add(chemical);
}
}
return(DataSet);
}
public QsarAddin(Dictionary <string, string> Modelinfo, TbScale ScaleDeclaration, TbObjectId objectId)
{
this.Modelinfo = Modelinfo;
this.ScaleDeclaration = ScaleDeclaration;
this.objectId = objectId;
//CHANGED TO UNITNAME, not anymore log units
this.qsarUnit = new TbUnit(ScaleDeclaration.Name, Modelinfo["UnitName"]);
}
