Bob,
Thanks again. Your comments that I'm leaving in this response are a
good FIND primer for me to keep handy.
Otis
Otis Rothenberger
chemagic.com
On 12/2/2010 12:51 AM, Robert Hanson wrote:
On Wed, Dec 1, 2010 at 12:09 PM, Otis Rothenberger
<osrot...@chemagic.com <mailto:osrot...@chemagic.com>> wrote:
Bob,
Thanks. That's what I thought, but because of my uncertainty on
this issue, I was having problems interpreting some find results.
That statement may seem strange, but I have it in my head that the
following logic is correct:
{*}.find("smiles","SOMESMILES") will evaluate true if SOMESMILES
is a non-stereo version of a stereo containing {*}
right.
But not conversely - i.e. "SOMESMILES"
.find("smiles","STRINGEQUIVALENTof{*}SMILES") will evaluate false.
Am I correct on this point?
Sounds right to me. You mean:
"SOMESMILES" .find("smiles","{*}.find("SMILES") )
will be false.
But
"SOMESMILES" .find("smiles","/nostereo/" + "{*}.find("SMILES") )
will return true. "/nostereo/" is a prefix flag that indicates you
want to ignore any stereochemistry in the string that it precedes.
Another is "/noaromatic/"
Read
target.find("smiles", test)
as "find test in target" -- if test contains stereochemistry, and
target does not, then that stereochemistry is not found, and the
result is false. But if target contains stereochemistry and test does
not, then it's ok.
In terms of student answers, I think of it as "We are looking for our
desired answer in the student's work." You want:
studentAnswer.find("SMILES",desiredAnswer)
Note that
{*}.find("SMILES",{*}.find("SMILES"))
(looking for a model's SMILES string in the model itself) and
{*}.find("SMILES").find({*}.find("SMILES"))
(looking for a model's SMILES string in itself)
should always return true values, or we have a problem.
Bob
Otis
Otis Rothenberger
chemagic.com <http://chemagic.com>
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