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RE: Whitespace in atom labels?

  • Subject: RE: Whitespace in atom labels?
  • From: "Bollinger, John C via cif-developers" <cif-developers@xxxxxxxx>
  • Date: Fri, 24 Sep 2021 12:45:09 +0000
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  • Cc: "Bollinger, John C" <John.Bollinger@xxxxxxxxxx>
  • In-Reply-To: <CAM+dB2eMGMTCLF7MqFhLmSDqQ1veYh4FUqNWOrz8TPHvpOgRTw@mail.gmail.com>
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  • References: <CAM+dB2eMGMTCLF7MqFhLmSDqQ1veYh4FUqNWOrz8TPHvpOgRTw@mail.gmail.com>

I have no objection to this change.

 

John

 

 

--

John C. Bollinger, Ph.D., RHCSA

Computing and X-Ray Scientist

Department of Structural Biology

St. Jude Children's Research Hospital

John.Bollinger@StJude.org

(901) 595-3166 [office]

www.stjude.org

 

 

 

From: cif-developers <cif-developers-bounces@iucr.org> On Behalf Of James H via cif-developers
Sent: Thursday, September 23, 2021 7:57 PM
To: Forum for CIF software developers <cif-developers@iucr.org>
Cc: James H <jamesrhester@gmail.com>
Subject: Whitespace in atom labels?

 

Caution: External Sender. Do not open unless you know the content is safe.

 

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.
--

T +61 (02) 9717 9907
F +61 (02) 9717 3145
M +61 (04) 0249 4148



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