Re: [ccp4bb]: PDB2CIF (summary)

[Thomas Stout <tstout@exelixis.com>]

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Does anyone out there have suggestions for doing the opposite in a
reliable manner?  We need to convert small organic molecules in PDB
format to CIF (not mmCIF) in hopes of getting around some of the
limitations of Sketcher in CCP4i....

-Tom

> From: "Ralf W. Grosse-Kunstleve" <rwgk@yahoo.com>
> Date: Wed, 18 Sep 2002 10:09:47 -0700 (PDT)
> To: ccp4bb@dl.ac.uk
> Subject: Re: [ccp4bb]: PDB2CIF (summary)
> 
> --- Pete <Peter.Burkhard@unibas.ch> wrote:
>> 
>> Here is my "success-story" on the conversion of CIF-files to PDB files.
>> According to your suggestions I tried the following:
> 
> I am sad to say that I am not surprised by your story. However, you might be
> able to help yourself if you enjoy programming at least a little bit. Discount
> this message immediately if you don't.
> 
> There is a robust CIF parser at this URL:
> 
> http://anbf2.kek.jp/CIF/
> 
> I've used this to read all ~18000 mmCIF files posted at:
> 
> ftp://beta.rcsb.org/pub/pdb/uniformity/data/mmCIF/
> 
> (Last time I tried this with the mmCIF files from the main PDB server it was
> very disappointing; that was several months ago.)
> 
> Use PyCifRW to read in your mmCIF files, and write your own subroutines to
> generate the PDB files that you want. Since PyCifRW is written in Python this
> is very easy compared to many other approaches, at least if you do not become
> over-ambitious.
> 
> Good luck.
> 
> Ralf
>