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] ANN: Chemistry Toolkit Rosetta

2010-02-04 Thread Andrew Dalke
Hi all, I've started a new project called "Chemistry Toolkit Rosetta", or "CTR" for short. http://ctr.wikia.com/ It's a collection of software problems related to cheminformatics, with implementations in different languages and with different toolkits. Right now most of them are in Py

[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(