Otis, the updated applet is now in
http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip
"compare" examples can be found at
http://chemapps.stolaf.edu/jmol/docs/examples-12/new.htm
On Mon, Aug 9, 2010 at 10:00 AM, Robert Hanson wrote:
> Otis, it will take some getting used to and some
Otis, it will take some getting used to and some careful documentation, but
I think you will find this SMILES/SMARTS "find" business extraordinarily
useful. It is a bit tricky.
On Mon, Aug 9, 2010 at 9:35 AM, Otis Rothenberger wrote:
> Bob,
>
> I noticed that the return was either an array of a
Bob,
I noticed that the return was either an array of all of the atomIndexes
or null. The Boolean return for the statement was "on" or "off."
I picked up on the fact that the find was not associative from your
original discussion of the Jmol SMILES applet. I have to admit that I've
been appro
SMILES generation is broken in 12.0. Let's take a look at this again after I
fix that.
Note that find is not associative:
"c...@h](Cl)F".find("SMILES","CC(Cl)F")
and
"CC(Cl)F".find("SMILES","c...@h](Cl)F")
are not the same. In the first case, the result is TRUE; in the second case
it is FALSE.
Bob,
I'll send you the complete code on this if you want, but I'll simply get
to the bottom line on a curious compare issue in this note. When I
appended your isomer check to my existing identity check, I did the
SMILES checks as follows:
(sm2.find('SMILES',sm1)> 0)
Previously, I was using a
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