Hi Evgueni, On Wed, Feb 10, 2010 at 11:02 AM, Evgueni Kolossov <ekolos...@gmail.com> wrote: > Dear Greg, > > I just cannot understand what's going on - please take a look below: > > std::string strSmiles = "[*]CCCC"; > RDKit::RWMol *fragMol = new RDKit::RWMol(); > fragMol = RDKit::SmilesToMol(strSmiles); > RDKit::ROMOL_SPTR msp((RDKit::ROMol *)fragMol); > > //TESTING > std::string strTest = RDKit::MolToSmiles(*msp.get()); > //TEST RESULT: strTest is the same as strSmiles > > RDKit::MOL_SPTR_VECT m_vF; > m_vF.push_back(msp); > > //TESTING > std::string strTest2 = RDKit::MolToSmiles(*m_vF[0].get()); > //TEST RESULT: EXCEPTION > > Can you help please!!!!!! >
The code above looks fine to me. To test, I compiled it and ran it just now and everything worked without problems. Does the exact code above lead to an exception when you run it? If so, please let me know operating system and compiler version so we can start trying to track it down. -greg ------------------------------------------------------------------------------ SOLARIS 10 is the OS for Data Centers - provides features such as DTrace, Predictive Self Healing and Award Winning ZFS. Get Solaris 10 NOW http://p.sf.net/sfu/solaris-dev2dev _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
