CCL: Converting CAS names to structures


So on a related point, does anyone know if there is any open source (or other) work going on converting InChIs to IUPAC name?

regards,

Tim


"Noel O Boyle no228::cam.ac.uk" <owner-chemistry~!~ccl.net>
Sent by: owner-chemistry~!~ccl.net

23/11/2005 10:48

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"CCL Subscribers" <chemistry~!~ccl.net>
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Subject
CCL: Converting CAS names to structures





Sent to CCL by: "Noel O'Boyle" [no228,,cam.ac.uk]
Dear Kalpana,

I think you need to pay Chemical Abstracts some money if you want to
look up CAS names in their database. There is no relationship between a
CAS name and its structure - it's just an index into the CAS database
(in other words, there is no software whether free or not, capable of
performing this conversion).

You may have some luck with the PubChem database
(http://pubchem.ncbi.nlm.nih.gov/), though, which has CAS numbers for
most (?) of its entries.

These problems with CAS numbers have led IUPAC to develop an Open method
for uniquely identified compounds called InCHI, the first version of
which was released earlier this year. You may want to read the InCHI FAQ
at http://wwmm.ch.cam.ac.uk/inchifaq/, although I am not sure whether
this will help with your problem.

Regards,
Noel

On Tue, 2005-11-22 at 22:17 -0500, kalpana krishnaswami kkalpana|,|
vsnl.net wrote:
> Sent to CCL by: "kalpana  krishnaswami" [kkalpana _ vsnl.net]
> Hi:
> Does anybody know of any 3rd party tools preferably freeware that could convert CAS names to structures?  A lot of tools do this with IUPAC names, but I havent been able to find one that converts CAS names.
> Regards
> Kalpana>
>
>


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