Yes you are correct.
smiles will be parsed easily as it contains only ELement atom,aromatic
atom and bond.
But for rings c1ccccc1 it is not possible.
Also for fused ring the expression become very complex.
present parser will give you a container(for this smile) having fallowing
information.
(c mean aromatic carbon)
c having one hydrogen (any bond) c (any bond) c (any bond) c (any bond) c
(any bond) c having 1 hydrogen
information of ring connection will not be perceived and result will be
wrong.
so to handle a smile we should have a special parser.
as i told to Thorsten this code will be special for his need
so he can make the parser according to his purpose that will
help the further code of his concept.
I have no idea how heis going to proceed but you have better understanding
of
UniversalIsomorphismTester (UIT) than me.
What do you think about making a substructure search that will give us only
Maximum substructure( in faster way and not calculating the other
substructure)
through UIT.
On 5/4/07, Rajarshi Guha <[EMAIL PROTECTED]> wrote:
On 5/4/07, sushil ronghe <[EMAIL PROTECTED]> wrote:
>
>
> ( But how can a molecule be converted to smarts,
> with a best of my knowledge cdk don't have such converter.
>
>
so we can use smile for doing a substructure search.
> at present the substrucutre search only take up smart this will not
> help
>
Why won't the SMATS parse a SMILES string? The SMILES tokens are all a
subset of SMATS so I'm not sure I see why that wouldn't work
--
Rajarshi Guha
--
********************************
sushil ronghe
Center of Pharmacoinformatics
India
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