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#include <BALL/FORMAT/commandlineParser.h>
#include <BALL/QSAR/automaticModelCreator.h>
#include <iostream>
#include "version.h"
using namespace BALL;
using namespace BALL::QSAR;
using namespace std;
int main(int argc, char* argv[])
{
CommandlineParser par("AutoModel","automatically find best QSAR model", VERSION, String(__DATE__), "QuEasy (QSAR)");
par.registerMandatoryInputFile("i", "input data-file");
par.registerMandatoryOutputFile("o", "output model file");
par.registerOptionalDoubleParameter("min_quality", "minimal desired quality (default: 0.3)", 0.3);
par.setParameterRestrictions("min_quality",0,1);
String man = "This tool tries to automatically find the best QSAR model for a given data set. \n\nIt therefore applies nested validation, including feature selection, for each available model-type. The model with the best nested prediction quality is saved to the specified output file. However, if the best obtained nested prediction quality is smaller than the value specified by '-min_quality', an error will be shown and no model will be saved.";
par.setToolManual(man);
par.setSupportedFormats("i","dat");
par.setSupportedFormats("o","mod");
par.parse(argc,argv);
QSARData input_data;
input_data.readFromFile(par.get("i"));
double min_quality = 0.3;
if (input_data.getNoResponseVariables() < 1)
{
Log.error() << "[Error:] QSAR data file supplied for automatic model generation does not contain any response variables !!" << std::endl << "Model Creation aborted." << std::endl;
return 1;
}
String s = par.get("min_quality");
if(s!=CommandlineParser::NOT_FOUND)
{
min_quality = s.toDouble();
}
AutomaticModelCreator creator(&input_data);
creator.setMinQuality(min_quality);
Model* model = creator.generateModel();
if(model)
{
model->saveToFile(par.get("o"));
Log.level(20) << "A model with satisfactory prediction quality has been successfully created and saved to file." << endl;
delete model;
}
}
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