> 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. Maybe it's worth to interpret xml file as plain text since it does contain all geometry info? > But I don't have > access to MolPro or any examples of its output files. Would it be > possible for you to send me off-list a complete one? Download it here: http://sourceforge.net/tracker/download.php?group_id=165310&atid=835077&file_id=349769&aid=2893268 -- Regards, Konstantin ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
