Re: [cml/ccml-discuss] Identifiers in CML

[Peter Murray-R. <pm...@ca...>]

Copying Egon,

We did have an <identifier> label which allowed this, but you can also use
<label> and add a "class" attribute.

The key approach of CML now is that communities should create conventions
that work for them. As these become established then conventions can become
normalised. trying to constrains too rigidly requires a lot of software are
consistent discipline.

If different communities end up with slightly different approaches it's not
normally hard to convert or merge.

P.


On Mon, Nov 17, 2014 at 8:43 AM, Oliver Stueker <
rev...@us...> wrote:

> Dear CML Community,
>
>
> ​is there an (official) standard or best practice on how to include one or
> more identifiers (SMILES, InChI, etc.) in a CML document following the
> molecular convention?
>
> Maybe as <label> or <property> children of the <molecule> ?
>
>
> I couldn't find anything in the convention or the cml dictionaries.
>
>
> Best,
> Oliver ​
>
>
> ​​
> ​
> --
> Oliver Stueker, Dr. rer. nat.
> Postdoctoral Fellow, Poirier Lab
> Department of Chemistry, Memorial University
> Room C3052  -  phone: +1 (709) 864-8752
>
>
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-- 
Peter Murray-Rust
Reader in Molecular Informatics
Unilever Centre, Dep. Of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-763069