Re: [Rdkit-discuss] Calculation of atomic descriptors, Code snippet

Thanks Greg, Will this give the SHORTEST distance? Regards, Evgueni 2008/8/18 Greg Landrum greg.land...@gmail.com On Mon, Aug 18, 2008 at 12:42 PM, Evgueni Kolossov ekolos...@gmail.com wrote: Thanks Greg - this is works. Another question: Can you please provide an example of use

Re: [Rdkit-discuss] Calculation of atomic descriptors, Code snippet

On Mon, Aug 18, 2008 at 8:15 PM, Evgueni Kolossov ekolos...@gmail.com wrote: Thanks Greg, Will this give the SHORTEST distance? Yes. As the header file says, it uses the all-pairs shortest paths algorithm. -greg

Re: [Rdkit-discuss] Calculation of atomic descriptors, Code snippet

2008/8/17 Evgueni Kolossov ekolos...@gmail.com Thanks Greg, But this is not enough: unsigned int minRingSize=ringInfo- minAtomRingSize(atomIdx); for(VECT_INT_VECT_CI ringIt=ringInfo-atomRings().begin(); ringIt!=ringInfo-atomRings().end();++ringIt){ if(ringIt-size()==minRingSize){

Re: [Rdkit-discuss] Calculation of atomic descriptors, Code snippet

Dear Evgueni, 2008/8/17 Evgueni Kolossov ekolos...@gmail.com Thanks Greg, But this is not enough: unsigned int minRingSize=ringInfo- minAtomRingSize(atomIdx); for(VECT_INT_VECT_CI ringIt=ringInfo-atomRings().begin(); ringIt!=ringInfo-atomRings().end();++ringIt){

Re: [Rdkit-discuss] Calculation of atomic descriptors, Code snippet

Dear Evgueni, this is a general interest answer, so I'm directing it to the mailing list. On Fri, Aug 15, 2008 at 11:56 AM, Evgueni Kolossov ekolos...@btinternet.com wrote: I need to understand a little bit more about RingInfo. For a given atom I got: - the number of rings atom involved