// Helper function -- handle SMARTS selections
// Called by performAction()
void SelectExtension::selectSMARTS(GLWidget *widget)
{
bool ok;
QString pattern = QInputDialog::getText(qobject_cast<QWidget*>(parent()),
tr("SMARTS Selection"),
tr("SMARTS pattern to select"),
QLineEdit::Normal,
"", &ok);
if (ok && !pattern.isEmpty()) {
OBSmartsPattern smarts;
smarts.Init(pattern.toStdString());
OpenBabel::OBMol obmol = m_molecule->OBMol();
smarts.Match(obmol);
// if we have matches, select them
if(smarts.NumMatches() != 0) {
QList<Primitive *> matchedAtoms;
vector< vector <int> > mapList = smarts.GetUMapList();
vector< vector <int> >::iterator i; // a set of matching atoms
vector<int>::iterator j; // atom ids in each match
for (i = mapList.begin(); i != mapList.end(); ++i) {
for (j = i->begin(); j != i->end(); ++j) {
matchedAtoms.append(m_molecule->atom(obmol.GetAtom(*j)->GetIdx()-1));
}
}
widget->clearSelected();
widget->setSelected(matchedAtoms, true);
widget->update();
} // end matches
}
return;
}
int main() {
OBAtom a, b, c;
a.SetAtomicNum(8);
b.SetAtomicNum(6);
c.SetAtomicNum(8);
OBMol mol;
mol.AddAtom(a);
mol.AddAtom(b);
mol.AddAtom(c);
mol.AddBond(1,2,2);
mol.AddBond(2,3,2);
OBConversion conv;
conv.SetOutFormat("SMI");
cout << conv.WriteString(&mol,1) << endl;
OBSmartsPattern sp;
sp.Init ("C~*");
sp.Match (mol,false);
cout << sp.NumMatches() << endl;
cout << sp.GetUMapList().size() << endl;
return EXIT_SUCCESS;
}
