CCL: CAS number to 3D XYZ



 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,>