[Rdkit-discuss] Rings
Hi Greg, Is there any way to get separately total number of Rings and number of SMALLEST rings? Regards, Evgueni
Re: [Rdkit-discuss] Rings
Dear Evgueni, On Wed, Aug 20, 2008 at 11:46 AM, Evgueni Kolossov wrote: > > Is there any way to get separately total number of Rings and number of > SMALLEST rings? The number of smallest rings is directly accessible through the SSSR functions, the total number of rings is not. For the total number of rings you'd need to do a breadth-first search and accumulate the rings you encounter. -greg
Re: [Rdkit-discuss] Rings
So, RingInfo::numRings return the number of smallest rings? 2008/8/20 Greg Landrum > Dear Evgueni, > > On Wed, Aug 20, 2008 at 11:46 AM, Evgueni Kolossov > wrote: > > > > Is there any way to get separately total number of Rings and number of > > SMALLEST rings? > > The number of smallest rings is directly accessible through the SSSR > functions, the total number of rings is not. For the total number of > rings you'd need to do a breadth-first search and accumulate the rings > you encounter. > > -greg > -- Dr. Evgueni Kolossov (PhD) ekolos...@gmail.com Tel. +44(0)1628 627168 Mob. +44(0)7812070446
Re: [Rdkit-discuss] Rings
On Wed, Aug 20, 2008 at 9:17 PM, Evgueni Kolossov wrote: > So, RingInfo::numRings return the number of smallest rings? Basically yes. If you used the standard ring-finding code (called by the sanitization algorithms that the standard molecule parsers unless you tell them not to), then a molecule's ringInfo structure contains a symmetrized set of smallest rings. This is basically the SSSR set but it contains an extra ring in cases like cubane - C12C3C4C1C5C4C3C25 - 5 SSSR rings, 6 symmetrized SSR rings; or adamantane - C1C2CC3CC1CC(C2)C3 - 3 SSSR rings, 4 symmetrized SSR rings. -greg
[Rdkit-discuss] Build Failure in RDKit May Release
I tried to build the May 2008 release tarball today on a centos 4.6 system with gcc-3 and boost 1.36.0, and ran into a C++ problem that is beyond my ken. I can get everything else to build, but in Code/Geometry/Wrap/Point.cpp, I get a boost error that is too long to cut and paste here. The gist of it appears to be that there is a bad template definition for "operator+" somewhere in that source file. If anyone is interested, I will gladly pass along a copy of the error. Otherwise if this error jogs anyone else's memory, that would be even better still. Thanks, Andy
Re: [Rdkit-discuss] Build Failure in RDKit May Release
Dear Andy, On Wed, Aug 20, 2008 at 11:40 PM, Andrew Fant wrote: > I tried to build the May 2008 release tarball today on a centos 4.6 > system with gcc-3 and boost 1.36.0, and ran into a C++ problem that is > beyond my ken. I haven't tried boost 1.36.0 yet, so you're breaking new ground. > I can get everything else to build, but in Code/Geometry/Wrap/Point.cpp, > I get a boost error that is too long to cut and paste here. The gist of > it appears to be that there is a bad template definition for "operator+" > somewhere in that source file. The boost error messages are rather verbose, but with enough practice you learn which parts to ignore and where the interesting pieces are. Of course you shouldn't have to get that practice by interpreting the errors in *my* code. > If anyone is interested, I will gladly pass along a copy of the error. > Otherwise if this error jogs anyone else's memory, that would be even > better still. Please send me the error message, I may be able to diagnose things quickly. If I can't find a quick solution, I'll try a boost 1.36.0 install this weekend and see if I can figure out what's going on. Best Regards, -greg