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Re: Whitespace in atom labels?

  • Subject: Re: Whitespace in atom labels?
  • From: "Spek, A.L. \(Ton\) via cif-developers" <cif-developers@xxxxxxxx>
  • Date: Fri, 24 Sep 2021 11:03:45 +0000
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  • Cc: "Spek, A.L. \(Ton\)" <A.L.Spek@xxxxx>
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Sounds fine.

 

Ton

 

 

Van: cif-developers <cif-developers-bounces@iucr.org> namens Simon Billinge via cif-developers <cif-developers@iucr.org>
Datum: vrijdag, 24 september 2021 om 12:03
Aan: james.r.hester@gmail.com <james.r.hester@gmail.com>, Forum for CIF software developers <cif-developers@iucr.org>
CC: Simon Billinge <sb2896@columbia.edu>
Onderwerp: Re: Whitespace in atom labels?

I would support this

 

On Thu, Sep 23, 2021 at 8:57 PM James H via cif-developers <cif-developers@iucr.org> wrote:

Hello cif-developers,

 

Atom labels as defined in the DDL1 core dictionary are, strictly speaking, allowed to contain whitespace, because the machine-readable parts of DDL1 do not allow this to be expressed, and the text definition doesn't explicitly exclude it. mmCIF can and has explicitly restricted atom labels to not include whitespace in a machine-readable way, so our preference would be to follow suit. We are therefore contemplating (see https://github.com/COMCIFS/cif_core/pull/249) restricting atom labels to not contain whitespace. As far as I know there are no such entries in COD, but I thought it worth checking with this group first. Any objections?

 

thanks,

James.
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Simon Billinge

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Physicist, Brookhaven National Laboratory

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