3 Nov 2012 01:13
Structure::IO::pdb update needed to comply with PDB file format specification change
Scott Markel <Scott.Markel <at> accelrys.com>
2012-11-03 00:13:59 GMT
2012-11-03 00:13:59 GMT
In tracking down a regression test failure we discovered that the Structure::IO::pdb module is out of date relative to the PDB file format specification (http://www.wwpdb.org/docs.html). PDB now writes out to column 79, while pdb.pm is still using the old line length of 71. Our regression failure was caused by a reformatting of 1CRN; journal titles started getting truncated. Some of the Perl lines are really simple, e.g., $keywds = $self->_read_PDB_singlecontline("KEYWDS","11-70",\$buffer); with others being just a little more detailed, e.g., my ($rec, $subr, $cont, $rol) = unpack "A6 x6 A4 A2 x1 A51", $_; It doesn't look like pdb.pm has changed in about 1.5 years. Is there a current module owner? Or someone else working on this? If not, we're willing to either compile a list of needed changes (walking through the PDB file format specification and comparing the corresponding column indices in pdb.pm) or provide a new version of the entire file. Please let us know which is preferred. Scott Scott Markel, Ph.D. Principal Bioinformatics Architect email: smarkel <at> accelrys.com Accelrys (Pipeline Pilot R&D) mobile: +1 858 205 3653 10188 Telesis Court, Suite 100 voice: +1 858 799 5603 San Diego, CA 92121 fax: +1 858 799 5222 USA web: http://www.accelrys.com http://www.linkedin.com/in/smarkel Secretary, Board of Directors: International Society for Computational Biology Chair: ISCB Publications and Communications Committee Associate Editor: PLoS Computational Biology Editorial Board: Briefings in Bioinformatics
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