Hi,
I never knew this option existed, as far as I can tell it is not mentioned on
the wiki and it does not appear when you type babel -H
It does look as if it could be exactly what I want ;-)
Cheers
ChrisS
On 30 Nov 2012, at 14:53, openbabel-discuss-requ...@lists.sourceforge.net wrote:
> Message: 3
> Date: Mon, 26 Nov 2012 12:52:48 +0000
> From: Chris Morley <c.mor...@gaseq.co.uk>
> Subject: Re: [Open Babel] Tidying up files
> To: openbabel-discuss@lists.sourceforge.net
> Message-ID: <50b36620.8070...@gaseq.co.uk>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Chris
>
> My apologies also for the slow response.
>
> OB will already read MDL files with abbreviations in the A (alias) line,
> like in the attached file. (But not in the S or R structures.) So
>
> obabel alias2.mol -O expanded2.mol -r
>
> will expand the abbreviations and also remove all disconnected molecules
> apart from the largest. Is this close to what you wanted?
>
> The data (SMILES) to do the expansions in in /data/superatoms.txt. Only
> univalent abbreviated groups are possible at the moment. There are
> currently about a hundred entries but the your list would expand this
> considerably. Is there anybody who would like to add the additional entries?
>
> Chris
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