Hi Noel, Sorry for the long delay. I've started reviewing the confab branch.
> and calcrmsd executables in there, but I plan to remove them as they > are replaced by the --confab op and -oconfabreport format. I think we definitely need a rmsd command-line tool. There seems to be an unmet need based on a wide range of comments I've seen. > One possible bone of contention is that I have changed IsSetupNeeded() > for forcefields to always return true. I think the current code is much better, but you do have a point that the client code probably knows better whether the molecule has been chemically changed (as opposed to coordinate changes). > I don't think there's not much else there that people might disagree > with. There were some changes to reduce torsions based on graph > symmetry. There actually was code in rotor.cpp and friends to do this > but it was disabled. Furthermore it detected graph symmetry by > applying the torsion and checking the RMSDs, rather than, well, using > graph symmetry. This is good too. So I need to finish code review, but it looks generally fine to merge. -Geoff ------------------------------------------------------------------------------ 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
