CCL: CAS number to 3D XYZ


You can do that (to the degree that the CAS number has escaped into the wild and is now for example captured in the NCI Resolver) with the Corina-enabled version of CACTVS

Here is a minimal script:

-- snip ---
molfile write benzene.xyz [ens create 71-43-2]
--- snip ---

Note: the free academic version of the toolkit at www.xemistry.com/academic does *not* contain the Corina module which relies on IP of Molecular Networks, you will need to get either their approval or a standard Corina license to get access to this enhanced version.

With the standard toolkit version, you are still, for example, able to fetch 3D structures from PubChem after mapping the CAS number to the PubChem CID.




On Fri, Oct 28, 2011 at 3:23 PM, S P lcqsigi : hotmail.com <owner-chemistry]^[ccl.net> wrote:

Sent to CCL by: "S ÂP" [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,



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