Also see BioPython. It has some wrappers around NCBI's functionality already, but I haven't looked at using it with PubChem...
2008/10/18 Greg Landrum <[email protected]>: > Hi Markus, > > I did a bit of exploring of the Pubchem Power User Gateway this > morning and discovered that they have a SOAP interface: > http://pubchem.ncbi.nlm.nih.gov/pug_soap/pug_soap_help.html > They even include a bit of help and some examples for using that > interface from Python: > http://pubchem.ncbi.nlm.nih.gov/pug_soap/examples/python_zsi/python_zsi.html > > This provides a pretty straightforward way of interacting with the PUG > from Python. > > I made some minor modifications to one of the sample scripts provided > in order to come up with the attached script. It shows how to convert > a list of pubchem CIDs into an RDKit SDMolSupplier. You will need to > have ZSI installed and to run wsdl2py as indicated on the above page. > > This is, perhaps, a place to start. > > -greg > > ------------------------------------------------------------------------- > This SF.Net email is sponsored by the Moblin Your Move Developer's challenge > Build the coolest Linux based applications with Moblin SDK & win great prizes > Grand prize is a trip for two to an Open Source event anywhere in the world > http://moblin-contest.org/redirect.php?banner_id=100&url=/ > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > >
