From owner-chemistry@ccl.net Fri Oct 28 15:45:01 2011
From: "Berger Raphael berger-,-chem.helsinki.fi" <owner-chemistry###server.ccl.net>
To: CCL
Subject: CCL: CAS number to 3D XYZ
Message-Id: <-45769-111028132855-20595-LKS4kLc43BJ4hAWsHrF4Qg###server.ccl.net>
X-Original-From: Berger Raphael <berger^^chem.helsinki.fi>
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Date: Fri, 28 Oct 2011 20:28:46 +0300 (EEST)
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Sent to CCL by: Berger Raphael [berger^chem.helsinki.fi]
But be aware, the CAS number refers to a chemically pure substance, rather 
than "a molecule". For instance racemic limonene has got a CAS number, and 
D-limonene has another one and an arbitrary mixture od D- and L-limonene 
again a completely different CAS number.


On Fri, 28 Oct 2011, sitzmann _ helix.nih.gov wrote:

>
> Sent to CCL by: [sitzmann(a)helix.nih.gov]
> This is not a program, but a web service (Chemical Identifier Resolver):
>
> http://cactus.nci.nih.gov/chemical/structure/50-00-0/file?format=xyz
>
> You can find more information at the Resolver's start page:
>
> http://cactus.nci.nih.gov/chemical/structure
>
> Markus
>
>
>>
>> Sent to CCL by: "S  P" [lcqsigi..hotmail.com]
>> Dear CCL,
>>
>> Is there any unix/linux tool that can take a CAS number of a given
>> molecular structure and convert it into a 3D-xyz coordinates
>> representation?
>>
>> Thanks,>
>
>