[Bioperl-l] Structure::IO::pdb update needed to comply with PDB file format specification change

[Scott Markel]

In tracking down a regression test failure we discovered that the Structure::IO::pdb module is out of date relative to the PDB file format specification (http://www.wwpdb.org/docs.html).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