From owner-chemistry@ccl.net Fri Oct 28 11:08:00 2011
From: "sitzmann _ helix.nih.gov" <owner-chemistry]=[server.ccl.net>
To: CCL
Subject: CCL: CAS number to 3D XYZ
Message-Id: <-45762-111028105200-14215-hG58VXazQpuDwbExVCaUvw]=[server.ccl.net>
X-Original-From: <sitzmann]![helix.nih.gov>
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Date: Fri, 28 Oct 2011 10:51:51 -0400
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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,>
>