Re: [Rdkit-discuss] MOL_SPTR_VECT

2010-02-11 Thread Evgueni Kolossov
Dear Greg, I am very sorry - I have found the problem: the code is inside the loop and pointer have been deleted after push_back into vector and for this reason pointer in vector was not valid any more Regards, Evgueni On 11 February 2010 05:22, Greg Landrum wrote: > Hi Evgueni, > > On Wed,

Re: [Rdkit-discuss] MOL_SPTR_VECT

2010-02-10 Thread Greg Landrum
Hi Evgueni, On Wed, Feb 10, 2010 at 11:02 AM, Evgueni Kolossov wrote: > Dear Greg, > > I just cannot understand what's going on - please take a look below: > > std::string strSmiles = "[*]"; > RDKit::RWMol *fragMol = new RDKit::RWMol(); > fragMol = RDKit::SmilesToMol(strSmiles); > RDKit::ROMO

Re: [Rdkit-discuss] MOL_SPTR_VECT

2010-02-10 Thread Evgueni Kolossov
Dear Greg, I just cannot understand what's going on - please take a look below: std::string strSmiles = "[*]"; RDKit::RWMol *fragMol = new RDKit::RWMol(); fragMol = RDKit::SmilesToMol(strSmiles); RDKit::ROMOL_SPTR msp((RDKit::ROMol *)fragMol); //TESTING std::string strTest = RDKit::MolToSmil

Re: [Rdkit-discuss] MOL_SPTR_VECT

2010-02-05 Thread Greg Landrum
Dear Evgueni, On Fri, Feb 5, 2010 at 11:21 AM, Evgueni Kolossov wrote: > Dear Greg, > > Thank you very much for quick answer. > I think the problem is in the copying from one vector to another: >  for (unsigned int i=9; i < m_vF.size(); i++) >   vNew.push_back(m_vF[i]); > > Can this corrupt t

Re: [Rdkit-discuss] MOL_SPTR_VECT

2010-02-05 Thread Evgueni Kolossov
Dear Greg, Thank you very much for quick answer. I think the problem is in the copying from one vector to another: for (unsigned int i=9; i < m_vF.size(); i++) vNew.push_back(m_vF[i]); Can this corrupt the content of new vector? Regards, Evgueni On 5 February 2010 05:13, Greg Landrum wr

Re: [Rdkit-discuss] MOL_SPTR_VECT

2010-02-04 Thread Greg Landrum
Hi Evgueni, On Thu, Feb 4, 2010 at 5:25 PM, Evgueni Kolossov wrote: > > > I have a vector RDKit::MOL_SPTR_VECT m_vF. > Vector is populated Ok. > Now i am trying to get mols from this vector: > nCount = 0; > RDKit::ROMol *fMol = new RDKit::ROMol(*m_vF[nCount]); > > This will compile OK but will th

[Rdkit-discuss] MOL_SPTR_VECT

2010-02-04 Thread Evgueni Kolossov
Hi Greg, I have a vector RDKit::MOL_SPTR_VECT m_vF. Vector is populated Ok. Now i am trying to get mols from this vector: nCount = 0; RDKit::ROMol *fMol = new RDKit::ROMol(*m_vF[nCount]); This will compile OK but will throw an exception on execution in T * operator-> () const { BOOST_ASSERT(