> Outside of two small hiccups (one pull request here, another to come), it > works amazingly well. Reading through the source explains this to an extent, > as it looks like the mmcif ReadMolecule is more built up than the cif analog. > A folder of random cifs is not a thorough test, so I was wondering if anyone > has a workflow where the cif parser works and the mmcif does not. If not, > would it be a good idea to merge the cif and mmcif parsers?
I know very little about MMCIF, only that it’s designed for macromolecules and has different dictionaries. I think in principal, the formats could be merged, since MMCIF is simply an extension of CIF. I’m quite surprised that people have been doing this (and not asking “hey, why does the MMCIF seem to work better?”). Since you and others work wit CIFs more than myself, perhaps you’d be willing to take up some “maintenance” of MMCIF? I can also ask Chris Wilmer now that he’s here at Pitt and may have some ideas. I’m well aware that the CIF parser has received many more patches and modifications than MMCIF (e.g., for minerals, odd space groups, missing tags) so I’d suggest being careful and asking folks like Jean Brefort and/or Jure Varlec, who have contributed more. -Geoff ------------------------------------------------------------------------------ Slashdot TV. Video for Nerds. Stuff that matters. http://tv.slashdot.org/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
