Re: [Cdk-devel] normalization of chemical structures

[Stefan K. <ste...@eb...>]

Have a look at org.openscience.cdk.tools.Normalizer. This was a first attempt 
by me to do something like this. A more elaboreted normalization would be a 
valuable tool, I think.

On Thursday 17 July 2008 17:43:16 Rajarshi Guha wrote:
> based on recent discussions, it would be useful to have a method/
> class that performs various levels of 'normalization' of a chemical
> structure.
>
> I'm wondering whether others are interested in this, and if so, what
> are the aspects that would be normalized?
>
> Some examples that come to mind:
>
> 1) aromaticity perception
> 2) perform atom typing (using CDK scheme)
> 3) If SMILES, convert certain fragments to a standard form (I see
> there's a file called fixsmiles.xml in the CDK, but I don't know
> where it's used)
> 4) hydrogen addition
> 5) tautomers
>
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> Rajarshi Guha  <rg...@in...>
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