On Sun, May 09, 2010 at 12:01:01AM +0400, Konstantin Tokarev wrote: > > A problem with reading the CML structure into OB is the absence of a > > element. This could be worked around with a simple hack, > > but I think it will only read molecules which are inside a closed > > element of some kind - it could be . This would mean that the > > latest , which is still open, would not be read, which may > > not be what you want. > > Of course > > > > > I guess there is a plain text alternative. Will MolproOutputFormat > > read chemical structures from incomplete versions of this? I suspect > > it would not be so picky about completeness. > > Problem is in incomplete geometry information for optimization steps > in output. Optimization details are written to another file (log), and > output contains only active coordinates in unusual format, it won't be > easy to reconstruct geometry even if all coords are active.
Yeah, that is pretty annoying; however, I almost always use an external optimizer anyway so haven't taken a close look at this. But I think it should be possible to reconstruct the geometry for each step, and this might even be some sort of "killer feature" for Molpro users. Michael ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
