Dear Evgueni, On Mon, Oct 19, 2009 at 9:11 PM, Evgueni Kolossov <ekolos...@gmail.com> wrote: > Yes, it is reproducible every time... > Actually code is quite simple: iterate through the rings, bonds, atoms for > each bond and add atoms and bonds to a new mol like: > Atom *begAtom = mol.getAtomWithIds(begIdx)->copy(); > newBegIdx = fragMol->AddAtom(begAtom, false, true); > the same for an endAtom > etc... > > Bond *pNewBond = pBond->copy(); > pNewBond->setOwningMol(fragMol); > pNewBond ->setBeginAtomIdx(newBegIdx); > pNewBond ->setEndAtomIdx(newEndIdx); > int nNewBondIdx = fragMol->addBond(pNewBond, true);
hmm, I'm afraid I don't really see anything here that would lead to a molecule that has aromatic rings where all bonds are double. Do you have a specific example you can show (preferably including the output of debugMol) that demonstrate the problem? -greg ------------------------------------------------------------------------------ Come build with us! The BlackBerry(R) Developer Conference in SF, CA is the only developer event you need to attend this year. Jumpstart your developing skills, take BlackBerry mobile applications to market and stay ahead of the curve. Join us from November 9 - 12, 2009. Register now! http://p.sf.net/sfu/devconference _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
