Caitlin Steiner wrote:
> I was wondering if there was a way to load a mass amount of CAS numbers to
> generate chemical structures?
>
>
You can upload moderately large lists by clicking on the "Upload a File"
button on www.emolecules.com. The list is limited to 10,000 CAS numbers.
You may also be able to use the eMolecules Lookup Service via a scripting
language such as Perl or PHP:
http://emolecules.com/info/lookup-service
Example:
http://www.emolecules.com/lookup?q=50-00-0
Note that these are only for commercially available compounds, and not all
suppliers provide us with CAS numbers. Databases such as PubChem, DrugBank
and others may have many more CAS numbers. However, these sources often
contain a large percentage of obsolete data (compounds that are no longer
available). If you find a CAS number via the eMolecules service, then the
compound is available for purchase.
Please contact me directly regarding how you can use the private VWR
database rather than our public web site. There is no limit to the
upload-list size on a private web site.
On a practical note, CAS numbers are unreliable. It's good to have at least
one independent piece of data (e.g. MolWt, MF) to validate that the
structure you found is what you expected.
Craig
--
---------------------------------
Craig A. James
Chief Technology Officer
eMolecules, Inc.
---------------------------------
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