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).
On Dec 8, 2014, at 9:12 PM, Igor Filippov wrote: > I think Andrew Dalke has a much more advanced solution, though it might be > for RDKit and not OpenBabel. If you're willing to the spend the time to port a clique-based or backtracking-based solution to Python, and to evaluate those possibilities, then you might look at porting my RDKit-based version to Open Babel. It's at https://bitbucket.org/dalke/fmcs . It has the advantage, over the other two, of finding the MCS of more two *or more* molecules. It's also pretty configurable, though that makes it harder to port. Andrew da...@dalkescientific.com ------------------------------------------------------------------------------ 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
