NCI lookup

From Chemical Informatics and Cyberinfrastructure Collaboratory

Using the NCI Chemical Structure Lookup Service

It mimics the functionality of the web-based CSLS, with the same limits

• no more than 100 structures in a query, or 1000 unigrams in text queries
• no more than 250 hits per query.

An example of connecting to the service is

#!/usr/bin/perl -w
use SOAP::Lite;
open(IN,"file.sdf");
while ($line=<IN>)
{
        $query.=$line;
}
close(IN);
#$query="CCO";  # another possible query
#$query="740";  # yet another possibility
$type="auto"; # auto, FICuS, InChI, Original ID, Formula, SMILES, uuuuu

print SOAP::Lite
        -> service('http://cactus.nci.nih.gov/lookup/lookup-soap.wsdl')
        -> run($query,$type);
exit;

It will return a tab-separated list of hits in a format similar to the results available on the website version of CSLS.