Looking for info on SMILES

[Christopher Blencowe]

I wonder, wether someone could give me information on a
structure notation system called SMILES (simple molecule ...)

I found some info on the net and also on my modelling system,
but not too much.

I am looking
- for the syntax definition, if there is any
- a source for smile to any 2d/3d format converter or
information who make such programs

For those who never had seen a 'SMILES' notation:
C-C is ethane
[C@2H]([OH])([C@2H2][O][P@2](=[O])([O-])[O-])[C](=[O])[O][P@2](=[O])([O-])[O-]
is 1,3-bisphospho-D-glycerate

[C@2H]([CH2]-[c]1([cH][cH][c]([cH][cH]1)[OH]))([NH3+])[C](=[O])[O-] is
L-tyrosine

The advantage is a very compact information on a structure (connectivity)
with similarity to formulas. Side chain modifications could be done
with a text editor.

Any help would be kindly appreciated.
Feel free to follow up !

--
----------------------------------------------------------------------
> Christopher Blencowe _______ <
>> || Pharmazeutisch-Chemisches Institut | .._.. | <<
>>> / \ Universitaet Heidelberg |_______| <<<
>> /____\ GERMANY /______/ <<
> c...@convex.phazc.uni-heidelberg.de <
----------------------------------------------------------------------

[Jeff E. Janes]

Christopher Blencowe (c...@convex.phazc.uni-heidelberg.de) wrote:
: I wonder, wether someone could give me information on a

: structure notation system called SMILES (simple molecule ...)
:
: I found some info on the net and also on my modelling system,
: but not too much.
:
: I am looking
: - for the syntax definition, if there is any
: - a source for smile to any 2d/3d format converter or
: information who make such programs

:
:

Did you try:

http://fox.pomona.claremont.edu/chem/SMILES/index.html

It should give you references to the definitive papers (which I haven't
gotten a chance to read yet so I can't tell you what they have) and the
first two links it has should give you tutorials which will tell
pretty much all you need to know.

ClogP by BioByte predicts log octanol water partition coefficient, and
what I found more valuable, gives good but not excellent 2d drawings
from SMILES. I think these programs start at c. 400 $ and go up from
there. Definitely worth it if you work with SMILES a lot.

(ClopP and BioByte should probably be (c) or (r) or (tm)'ed or something.)

--
Jeff Janes jej...@mtu.edu at Michigan Technological University
Second Law of Thermodynamics:
The enormousfees of the university is ever increasing.

[Philip F. Hughes]

In article <4a7di1$3...@sun0.urz.uni-heidelberg.de>,
c...@convex.phazc.uni-heidelberg.de (Christopher Blencowe) wrote:

> I wonder, wether someone could give me information on a
> structure notation system called SMILES (simple molecule ...)
>

try

http://www.daylight.com/

--
Philip Hughes
Sphinx Pharmaceuticals