On Thursday 16 March 2006 21:19, Jay Painter wrote: > > - and, similarly, Jmol: '_atom_site_label_atom_id' vs. pdb.org > > '_atom_site.label_atom_id ' > > Watch out for the difference between the _atom_site.label_ fields and > the _atom_site.auth_ fields. You want to present the auth_ fields to > the user; the label_ fields are generated by the PDB, and follow strict > allocation rules. The auth_ fields are the names given by the author of > the structure, and may use residue numbering schemes which are > well-known by people who study a particular protein or family of > proteins (but don't make sense otherwise).
Ok, I indeed found that the auth stuff matches the PDB file. I've updated this in the CIF reader: "_atom_site_label_atom_id" -> "_atom_site_auth_atom_id" "_atom_site_label_comp_id" -> "_atom_site_auth_comp_id" "_atom_site_label_seq_id" -> "_atom_site_auth_seq_id" "_atom_site_label_asym_id" -> "_atom_site_auth_asym_id" for reading the atoms, and for reading the structure parts. 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
