Bob,
I agree with you completely. My confusion is that it looks to me like Ashok was
surprised that he was getting a no-match for two structures that were
enantiomeric. I was wondering if he thought those two SMILES were equivalent. I
checked them out and they were enantiomeric.
I then got to wondering if he was really looking for compare({selected}, {not
selected}, "ISOMER”).
Otis
--
Otis Rothenberger
o...@chemagic.org
http://chemagic.org
> On Jan 11, 2016, at 8:59 PM, Robert Hanson <hans...@stolaf.edu> wrote:
>
> Looks OK to me, Otis.
>
> But I think I wrote that up incorrectly above. The SMILES check syntax is:
> ANSWER.find('SMILES',KEY)>0 not KEY.find('SMILES',ANSWER)>0. The idea is "See
> if you can find the correct (KEY value) in this ANSWER", not the other way
> around:
>
> function compareSmiles(ans, key) {
> var v = " 'ANS'.find('SMILES','KEY')>0"
> .replace(/KEY/,key)
> .replace(/ANS/,ans)
> .replace(/\\/g,"\\\\") return Jmol.evaluateVar(jmolApplet0, v);
> }
>
>
> So, for example:
>
>
> $ print "C[C@](I)(Br)Cl".find("smiles","C[C@](I)(Br)Cl")
> 5
> "I'm looking for a specific enantiomer -- does the answer agree?" -- YES
>
> $ print "C[C@@](I)(Br)Cl".find("smiles","C[C@](I)(Br)Cl")
> 5
> "I'm looking for a specific enantiomer -- does the answer agree?" -- NO (they
> are enantiomers)
>
> $ print "CC(I)(Br)Cl".find("smiles","C[C@](I)(Br)Cl")
> 0
> "I'm looking for a specific enantiomer -- does the answer agree?" -- NO
> (because stereochemistry is not defined in the answer)
>
> $ print "CC(I)(Br)Cl".find("smiles","CC(I)(Br)Cl")
> 5
> "I'm looking for either enantiomer -- does the answer agree?" -- YES (answer
> doesn't give it, either)
>
> $ print "C[C@](I)(Br)Cl".find("smiles","CC(I)(Br)Cl")
> 5
> "I'm looking for either enantiomer -- does the answer agree?" -- YES (I don't
> care what stereochemistry is given)
>
>
> Bob
>
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