> 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?) ------------------------------------------------------------------------------ How ServiceNow helps IT people transform IT departments: 1. A cloud service to automate IT design, transition and operations 2. Dashboards that offer high-level views of enterprise services 3. A single system of record for all IT processes http://p.sf.net/sfu/servicenow-d2d-j _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
