Re: [cml/ccml-discuss] space groups in cml

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

Thanks very much for raising this.

transform3 is part of the schema - which has been stable for about 2.5
years:
http://cml.svn.sourceforge.net/viewvc/cml/schema2/trunk/elements/transform3.xsd?revision=161&view=markup

I suspect you have an older version. If there is stil a problem, let me
know.

In general the Schema is working very well and we do not envisage major
revisions.  The work with the CML-lite schema in Chem4Word has helped
clarify the use of various elements and attributes. It is likely we shall
recommend some for obsoletion/deprecation.

Hope the rest is working well.

P.




On Fri, Jul 31, 2009 at 3:48 PM, Jean Bréfort
<jea...@no...>wrote:

> Hi,
>
> I have some doubts about how space groups should appear inside a cml
> file. Files at CrystalEye use (for identity):
>
> <transform3>1 0 0 0 1 0 0 0 1 0 0 0</transform3>
>
> while cml schema says that it should be something like:
>
> <matrix>1 0 0 0 1 0 0 0 1 0 0 0</matrix>
>
> I could not find the transform3 node in the schema.
>
> Are CrystalEye files invalid?
>
> Best regards,
> Jean Brefort
>
>
>
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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