Thanks. I'm not much further though. The page tells me:
"MDL RXN format (rxn). The MDL reaction format is used to store information on
chemical reactions"
and no more. A script example would be really handy at this point. OBReaction
does not appear to work either.
________________________________
From: Noel O'Boyle <[email protected]>
To: macc_200 <[email protected]>
Cc: [email protected]
Sent: Mon, 18 October, 2010 11:43:28
Subject: Re: [Open Babel] reaction formats in pybel
See http://openbabel.org/docs/dev/FileFormats/Reactions.html
On 17 October 2010 22:41, macc_200 <[email protected]> wrote:
> Hi,
> Are any reaction formats (rxn etc) available in pybel. I've found that
> smirks are not, at least in openbabel, but cannot find much about others
> thanks,
> Andy
>
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