Sorry for the delay - I've reverted the change to IsSetupNeeded and merged it all to trunk. (And in future I'll make branches in a forked repo rather than one at the main repo.)
On the P.S., I've never been a big fan of comparison articles - but we definitely need a doc chapter on this. And on that note, do you remember those updated docs I sent you a while back...? - Noel On 6 June 2013 23:08, Geoffrey Hutchison <geo...@pitt.edu> wrote: >> I would argue for a separate calcrmsd executable that covered the >> common use cases (first against rest, all-against-all, include >> hydrogens, include symmetry, perform least-squares alignment). > > As someone reminded me, there's tools/obrms.cpp now. (Maybe we should rename > to obrmsd.cpp). That doesn't cover all your use cases, but it's a start (for > v2.4). > >> In the end, do you want me to revert my changes to IsSetupNeeded code? > > I think for now, yes. > > Thanks, > -Geoff > > P.S. We'll probably need to add a very thorough guide to the different > conformer search options and maybe run some trials on how they compare. (Hmm, > sounds like an academic article. Are you game -- I've got the CPU resources?) ------------------------------------------------------------------------------ See everything from the browser to the database with AppDynamics Get end-to-end visibility with application monitoring from AppDynamics Isolate bottlenecks and diagnose root cause in seconds. Start your free trial of AppDynamics Pro today! http://pubads.g.doubleclick.net/gampad/clk?id=48808831&iu=/4140/ostg.clktrk _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
