On Thu, Sep 10, 2009 at 12:27 PM, Chunhui Li
baotogo2004#,#
gmail.com <owner-chemistry~~ccl.net> wrote:
Sent to CCL by: "Chunhui Li" [baotogo2004_._gmail.com]
Hi Dear ALl,
I want to generate smile strings for more than 100 chemicals. All I have is the
CAS number for each chemical. Is there any tools I can use to do this
automatically?
One way to get it is to use the PubChem
synonym tables - this is obviously not a comprehensive solution as it
doesn't contain the entire CAS registry.
There's a simple REST interface (based on a mirror of PubChem at IU).
For example, given a CAS for aspirin visit
http://toposome.chemistry.drexel.edu/~rguha/rest/db/pubchem/cas2smi/69-46-5
and you get back the SMILES for it. In general, replace the CAS at the end
of the URL to whatever you want