On Thursday 16 March 2006 20:37, Egon Willighagen wrote: > how well does mmCIF reading work? Anyone who uses this on a large set of > data? Ever encountered trouble? Is it save to be used for reading > structures from pdb.org?
I found a few 'issues' with Jmol's current mmCIF reader with respect to the mmCIF docs on pdb.org (using 4HHB only yet): - HETATOM is neglected, so 'select ligand' is not working - Jmol's reader uses '_atom_site.b_iso_or_equiv' but the pdb.org mmCIF uses '_atom_site.B_iso_or_equiv' - and, similarly, Jmol: '_atom_site_label_atom_id' vs. pdb.org '_atom_site.label_atom_id ' The latter two seem to be the same using the CifReader's isMatch() method. But the first is a problem I think. Will write and commit a patch for that now. Egon -- [EMAIL PROTECTED] PhD student on Molecular Representation in Chemometrics Radboud University Nijmegen Blog: http://chem-bla-ics.blogspot.com/ http://www.cac.science.ru.nl/people/egonw/ GPG: 1024D/D6336BA6 ------------------------------------------------------- This SF.Net email is sponsored by xPML, a groundbreaking scripting language that extends applications into web and mobile media. Attend the live webcast and join the prime developer group breaking into this new coding territory! http://sel.as-us.falkag.net/sel?cmd=lnk&kid=110944&bid=241720&dat=121642 _______________________________________________ Jmol-developers mailing list Jmol-developers@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-developers
