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

On Mon, Aug 18, 2008 at 2:55 PM, Evgueni Kolossov ekolos...@gmail.com wrote: Another question: getAllRotatableBonds(RDKit::ROMol mol) - will this take in account hydrogens or not? I think you're talking about the function that's in : .../Code/GraphMol/Depictor/DepictUtils.h That looks for

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