CCL: CAS number to 3D XYZ
- From: <sitzmann]![helix.nih.gov>
- Subject: CCL: CAS number to 3D XYZ
- Date: Fri, 28 Oct 2011 10:51:51 -0400
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,>
>