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//
// file qtdraw_demo.cc
// Contributed by:
// David Cosgrove
// AstraZeneca
// 24th July 2012
//
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
//
// Uses RDKit draw funtionality to draw a 2D molecule into a Qt widget
#include <QApplication>
#include <QPainter>
#include <QWidget>
// *****************************************************************************
// in file RDKitMolToQPainter.cc
void smiles_to_qpainter(const std::string &smiles, const QString &label,
int width, int height, bool bow, QPainter &qp);
// *****************************************************************************
class RDKitDraw : public QWidget {
public:
RDKitDraw(QWidget *parent = 0) : QWidget(parent) {}
void set_smiles(const std::string &smi) {
smiles_ = smi;
update();
}
void set_name(const std::string &name) {
name_ = name;
update();
}
protected:
void paintEvent(QPaintEvent *event) {
int w = width();
int h = height();
QPainter qp;
qp.begin(this);
qp.setBackground(QColor("White"));
qp.fillRect(0, 0, w, h, QColor("White"));
if (smiles_.empty()) {
qp.end();
return;
}
smiles_to_qpainter(smiles_, QString(name_.c_str()), w, h, true, qp);
qp.end();
}
private:
std::string smiles_;
std::string name_;
};
// *****************************************************************************
int main(int argc, char **argv) {
QApplication a(argc, argv);
RDKitDraw *rdkd = new RDKitDraw;
rdkd->setGeometry(50, 50, 500, 500);
rdkd->show();
if (argc > 1) {
rdkd->set_smiles(argv[1]);
}
if (argc > 2) {
rdkd->set_name(argv[2]);
}
if (argc == 1) {
rdkd->set_smiles("[Mg]c1c(C#N)cc(C(=O)NCc2sc([NH3+])c([NH3+])c2)cc1");
rdkd->set_name("Molecule 2");
}
return a.exec();
}
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