Re: [Fis] molecular structures (was: ON MOLECULAR BIONETWORKS (II))

Dear all

about the discussion on chemical structures, many interesting points
have been raised. Referring to the post of Michel Petitjean:

>
>An example here: there are various file formats used to store chemical
>structures on computer (mol, mol2, pdb, cas, csd, etc..), and many
>users are asking for an universal format. BABEL do conversions, but
>developpers would like to programme themselves the input/output modules
>reading/writing molecular structures. There are tasks groups working
>on this topic, but I am not optimistic: as a consequence of the multiple
>definitions of "structure", it is impossible to define a file format
>handling all situations for all users: it would be an enormous dataset,
>so much complicated that nobody would use it.
>

the point he makes is important.
But not enough people know yet the effort, in the definition of a
unique text format for chemical structures, taken by IUPAC, namely
InChI, which uses an extended xml definition.
You can get details from their official sites:
http://inchi.sourceforge.net/, and http://www.iupac.org/inchi/
I think that this project is in the right direction to define a
standard for chemical structures, valuable in many fields, first of
all to develop databases exchangeable between any users .

Sincerely

-- 
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Giuseppina C. Gini
     DEI, Politecnico di Milano
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