----Message d'origine----
>De: Egon Willighagen <[EMAIL PROTECTED]>
>
>CDK has a fairly feature complete SMILES parser (no stereo), and also a
>partial SMARTS parser (SMARTS is the substructure definiation variant of
>SMILES).
Yes, I have seen it but I thought it was too much dependent of the rest of CDK
(atoms, bonds, ...).
I prefered to do a quick and totally independent implementation of a SMILES
parser (it does not depend on anything else that itself).
I was also thinking of a SMARTS implementation but not for the near future, not
enough time.
>does is support ring systems?
Yes, but not fully tested yet : the parsing of the SMILES string is working (I
have tested all the examples that were on the website), but I have not tested
the matching part. It should work however (fingers crossed).
>lower case element symbols != aromatic
>
>instead, lower case element symbols denote sp2 hybridization.
Ok, maybe, my knowledge in chemistry is somewhat very limited ;)
This part seemed complex to me when reading the SMILES specification so I
preferred not doing it o)
>I have been thinking of having a plugins for certain functionality like
>this... I can imagine a plugin which provides new script commands, e.g. this
>match command, allowing for example the CDK to be used for these kind of
>algorithms. My worries are that this is at least the third independent SMILES
>implementation to be implemented (CDK and JOElib to be the others...)
Reasons explained above.
It was easier for me to be totally free on the parser, maybe now I can see if
it is interesting to use CDK implementation instead.
Nicolas
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