Hi all,
I'm trying to generate an SVG from reaction SMARTS. The code looks like this:
QByteArray ChemicalReactionsCalculation::toSvg(const QString &reaction, int
width, int height)
{
try
{
std::string text = reaction.toStdString();
std::unique_ptr<RDKit::ChemicalReaction>
rxn(RDKit::RxnSmartsToChemicalReaction(text));
if (rxn)
{
RDKit::MolDraw2DSVG drawer(width, height);
drawer.drawReaction(*rxn);
drawer.finishDrawing();
auto svg = drawer.getDrawingText();
return QByteArray::fromStdString(svg);
}
}
catch (const std::exception &e)
{
qWarning() << "Exception in ChemicalReactionsCalculation::toSvg on" <<
reaction << ":" << e.what();
}
return QByteArray();
}
This works fine for most reaction SMARTS strings, but throws an exception at
"drawer.drawReaction" when the SMARTS string has a combination of Boolean
operators in it. For example, "[n&H1:1]>>[o:1]" works fine, as does
"[c,n:1]>>[O:1]", but doing "[c,n&H1:1]>>[o:1]" fails (as does the equivalent
"[c,nH1:1]>>[o:1]"):
Exception in ChemicalReactionsCalculation::toSvg on "[c,n&H1:1]>>[o:1]" : bad
query type1
This happens for pretty much any combination of "," and "&" operators inside
the square brackets. Any ideas?
Regards,
Mark
Dr Mark Mackey
Chief Scientific Officer
Cresset
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