Dear Greg,
I was wondering if you could advise me how to obtain the following counts with RDKit: - The number of aromatic rings - The number of 3,4,5,6,7-member rings There doesn't seem to be an API function that I can find to get those numbers, is it possible to do this with some simple SMARTS patterns? Sincerely, Igor On Fri, 2008-04-04 at 16:19 +0200, Greg Landrum wrote: > Dear Igor, > > On Fri, Apr 4, 2008 at 1:41 PM, Igor Filippov [Contr] > <ig...@helix.nih.gov> wrote: > > Did you have a chance to take a look at compiling RDkit on 64-bit Linux? > > Unfortunately OSRA has dependencies that can only be dynamically linked > > (e.g. ImageMagick) so using 32-bit executable on 64-bit system can be > > somewhat complicated. > > I did take a look. Unfortunately things didn't work "out of the box", > and I'm not overly familiar with this new 64 bit world, so I don't > have an easy answer. > > One big sticking point at the moment is a problem that causes > boost.build to not pass along some command line argument (specifically > -fPIC) when it build static libraries. This causes problems with the > logging library. The problem is fixed in the subversion boost.build > and in the 1.35.0 release of the boost libraries, but I haven't had > time to test and switch to 1.35.0 yet. > > I will keep plugging away at this; I would like to have a 64bit build > available for testing. > > -greg -- Igor Filippov [Contr] <ig...@helix.nih.gov>
