Konstantin Tokarev wrote: >> Or do the Molpro files have a more complicated structure? > > It attachment you can see example. It's very beginning of job and contains > unclosed <molpro>, <job> , <jobstep>, commentary at the end.
A problem with reading the CML structure into OB is the absence of a <molecule> 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 <jobstep>. This would mean that the latest <jobstep>, which is still open, would not be read, which may not be what you want. 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. For another project, I am interested in improving the interpretation of MolPro output files, which might include the possibility of including the capability of reading incomplete ones. 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? Chris ------------------------------------------------------------------------------ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
