what's with the lower case (c=O)?
On Tue, Nov 9, 2010 at 11:03 AM, Otis Rothenberger <osrot...@chemagic.com>wrote:
> Bob,
>
> I think the following are two correct SMILES for 3-methyl benzaldehyde:
>
> c12=cc=cc(C)=c2.C1=O
>
> c1(c=O)=cc=cc(C)=c1
>
> With the first being generated by the current model window and the
> second coming from a database, the following fails:
>
> var cks = {*}.find('SMILES','c1(c=O)=cc=cc(C)=c1');echo @cks
>
> The following, of course, does not fail:
>
> var cks = {*}.find('SMILES','c12=cc=cc(C)=c2.C1=O');echo @cks
>
> Without giving the data here, I have a reciprocal case (failure) with
> isoprene - i.e. the dot notation is in the database and the current
> model is producing a non-dot SMILES.
>
> Is this just a fact of life with the dot notation, or is this a
> correctable problem? By the way, Resolver reads all of this just fine.
> My problem is making my local database check the model in the window
> using Jmol script.
>
> One more question, probably naive: With the FIND that worked above, I
> was surprised by the result:
>
> {0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 13, 14, 15}
>
> I take it that the elements and the "=" are being matched (found) - not
> the dot??
>
> Otis
>
> --
> Otis Rothenberger
> chemagic.com
>
>
>
>
>
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--
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