Hi Greg, What's the best way to check for duplicate in this smart pointers vector of fragments when adding a new fragment to the vector?
Regards, Evgueni > > -----Original Message----- > > > From: Greg Landrum [mailto:greg.land...@gmail.com] > > > Sent: 26 June 2009 19:45 > > > To: Evgueni Kolossov > > > Subject: Re: Fragmentation > > > > > > Hi Evgueni, > > > > > > storing molecules in an std::vector just isn't going to work. Use > > > smart pointers (RDKit::ROMOL_SPTR) instead. > > > > > > On Fri, Jun 26, 2009 at 10:50 AM, Evgueni > > > Kolossov wrote: > > >> Hi Greg, > > >> > > >> No, the solution you suggested is not working. > > >> I have found the problem but I need your help to sort it out: > > >> > > >> I am storing fragments in the std::vector<RDKit::ROMol> m_vFrags > > >> Looking like near all operation with this vector causing the problem > > >> with operator '=': > > >> m_vFrags.clear() ->problem > > >> > > >> RDKit::ROMol *mol; > > >> mol = RDKit::SmilesToMol(strSmi); > > >> m_vFrags.push_back(*mol) ->problem > > >> > > >> etc. > > >> > > >> What you can suggest? > > >> > > >> Regards, > > >> Evgueni >
