Reply – Re: problem with sdf->pdb conversion
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Re: problem with sdf->pdb conversion
— by Vincent Favre-Nicolin-2 Vincent Favre-Nicolin-2
On dimanche 01 juin 2008, Roni Gordon wrote:
> I'm trying to extract PDB/CIF files from a multi-structure SDF file.  At
> the moment, I'm just writing out one at a time (based on molecule #
> using -f and -l command-line options).  I have confirmed that the
> extract is correct by writing to an intermediate MOL file; however, the
> PDB file that is produced is quite incorrect, with improper
> connectivity, etc., and the corresponding CIF file is also incorrect.

   Could you supply an example sdf file and the exact command used that
produces the invalid pdb and cif output ? And open a bug report on sf (see:
http://sourceforge.net/tracker/?group_id=40728).
   What version of OB are you using ?

--
Vincent Favre-Nicolin
Université Joseph Fourier
http://v.favrenicolin.free.fr
ObjCryst & Fox : http://objcryst.sourceforge.net

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