FYI, as an alternative approach, my colleague here at work, John May, recommends JJ McGregor's algorithm (DOI: 10.1002/spe.4380120103) as a starting point.
- Noel On 10 December 2014 at 01:56, Stefano Forli <fo...@scripps.edu> wrote: > Thanks everybody for the replies. > I'm looking at the code right now, and I'm evaluating how long it will take > to generate an > equivalent Python version (I forgot to mention that in my initial request, > but I doubt it > would make any difference). > > Cheers! > > > Stefano > > On 12/08/2014 08:18 PM, Geoffrey Hutchison wrote: >>> This tool used to be somewhere in the contrib section of openbabel, the >>> source code is very compact and should be easy to >>> understand/use/modify. >> >> Indeed, it's here: >> https://github.com/openbabel/contributed/tree/master/c%2B%2B/mcs-cliquer >> >> Cheers, >> -Geoff >> > > -- > Stefano Forli, PhD > > Staff Scientist > Molecular Graphics Laboratory > Dept. of Integrative Structural > and Computational Biology, MB-112F > The Scripps Research Institute > 10550 North Torrey Pines Road > La Jolla, CA 92037-1000, USA. > > tel: +1 (858)784-2055 > fax: +1 (858)784-2860 > email: fo...@scripps.edu > http://www.scripps.edu/~forli/ > > ------------------------------------------------------------------------------ > Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server > from Actuate! Instantly Supercharge Your Business Reports and Dashboards > with Interactivity, Sharing, Native Excel Exports, App Integration & more > Get technology previously reserved for billion-dollar corporations, FREE > http://pubads.g.doubleclick.net/gampad/clk?id=164703151&iu=/4140/ostg.clktrk > _______________________________________________ > OpenBabel-discuss mailing list > OpenBabel-discuss@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss ------------------------------------------------------------------------------ Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server from Actuate! Instantly Supercharge Your Business Reports and Dashboards with Interactivity, Sharing, Native Excel Exports, App Integration & more Get technology previously reserved for billion-dollar corporations, FREE http://pubads.g.doubleclick.net/gampad/clk?id=164703151&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
