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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