Re: [ccp4bb]: refmac: mmCIF dictionary to SMILES?

[Axel Innis <axel@ncbs.res.in>]

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Hi Frank,

I can't really answer the first part of your question, but the MSD website
contains information about all the ligands present in the PDB. This
includes both stereo and non-stereo SMILES.

The URL was posted a while back on the bulletin board, but here it is
again:

"http://www.ebi.ac.uk/msd-srv/chempdb/cgi-bin/cgi.pl";

Hope this is of some use to you.

Cheers,

Axel


On Wed, 31 Jul 2002, Frank Vondelft wrote:

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> 
> Hyall...
> 
> Hopefully it's not a case of RTFM:  is there a way to get all those
> incredibly handy refmac ligand dictionaries into SMILES strings?  I see
> a reference to a mysterious SMILES2DICT in $CHTML/intro_mon_lib.html,
> but it's not in $CBIN, and would go the wrong direction anyway.  
> 
> Alternatively, are there any websites that serve the PDB ligands up as
> smiles?  
> 
> Cheers
> phx.
> 
> 
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_________________________________________

 AXEL INNIS

 National Centre for Biological Sciences
 Tata Institute of Fundamental Research
 UAS-GKVK Campus
 Bangalore 560 065
 India

 Phone +80-3636421/8  Extn. 4241 

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