Re: [Rdkit-discuss] Problem with depicting reaction SMARTS

set-group.com> Web: www.cresset-group.com<http://www.cresset-group.com/> From: Paolo Tosco Sent: 08 February 2022 21:48 To: Mark Mackey Cc: rdkit-discuss@lists.sourceforge.net Subject: Re: [Rdkit-discuss] Problem with depicting reaction SMARTS Hi Mark, I believe the bug is caused

Re: [Rdkit-discuss] Problem with depicting reaction SMARTS

Hi Mark, I believe the bug is caused by the fact that isAtomListQuery() returns true for a query that is actually a complex query, and that subsequently getAtomListQueryVals() (called by getAtomListText()) fails to parse. The following patch seems to solve the problem: $ git diff diff --git

[Rdkit-discuss] Problem with depicting reaction SMARTS

Hi all, I'm trying to generate an SVG from reaction SMARTS. The code looks like this: QByteArray ChemicalReactionsCalculation::toSvg(const QString , int width, int height) { try { std::string text = reaction.toStdString(); std::unique_ptr