>De: Egon Willighagen <e.willighagen=40science.ru.nl>
>CDK has a fairly feature complete SMILES parser (no stereo), and also a =
>partial SMARTS parser (SMARTS is the substructure definiation variant of =
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 SMILE=
S 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 workin=
g (I have tested all the examples that were on the website), but I have no=
t tested the matching part. It should work however (fingers crossed).
>lower case element symbols =21=3D 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. t=
>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 SM=
>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.
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