Hi all, I'm trying to run some chemical reactions using the C++ API. Doing something like
text = " [cH1:1]1:[c:2](-[CH2:7]-[CH2:8]-[NH2:9]):[c:3]:[c:4]:[c:5]:[c:6]:1.[#6:11]-[CH1;R0:10]=[OD1]>>[c:1]12:[c:2](-[CH2:7]-[CH2:8]-[NH1:9]-[C:10]-2(-[#6:11])):[c:3]:[c:4]:[c:5]:[c:6]:1c1cc(CCN)ccc1"; auto rxn =RDKit::RxnSmartsToChemicalReaction(text, nullptr, false); rxn->initReactantMatchers(); auto reactionProducts = rxn->runReactants(reagentsRdMolList, 0); works fine for trivial transformations, but throws "RingInfo not initialized" for anything more complex. Googling has shown that the problem is that the ring information is not automatically calculated for the SMARTS molecules, but I'm failing to work out what I need to call RDKit::MolOps::findSSSR on and when. All pointers appreciated. Regards, Mark Dr Mark Mackey Chief Scientific Officer Cresset This email has been sent from Cresset BioMolecular Discovery Limited, registered in England and Wales, Company Number: 04151475. The information in this email and any attachments are confidential and may be privileged. It is intended solely for the addressee and access to this email by anyone else is unauthorised. If an addressing or transmission error has misdirected this email, please notify the author by replying to this email. If you are not the intended recipient you must not use, disclose, distribute, store or copy the information in any medium. Although this e-mail and any attachments are believed to be free from any virus or other defect which might affect any system into which they are opened or received, it is the responsibility of the recipient to check that they are virus-free and that they will in no way affect systems and data. No responsibility is accepted by Cresset BioMolecular Discovery Limited for any loss or damage arising in any way from their receipt, opening or use. Privacy notice<https://www.cresset-group.com/privacy/>
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