#!/usr/bin/env python

# bring in the ZSI-generated interface
from PUG_services import *

# other modules/functions
from time import sleep


def SubstructureSearch():
    
    # get a PUG SOAP port instance
    loc = PUGLocator()
    port = loc.getPUGSoap()
    
    # input labeled flurorobenzene in SMILES format
    req = InputStructureSoapIn()
    req.set_element_structure('c1cc([18F])ccc1')
    req.set_element_format('eFormat_SMILES');
    strKey = port.InputStructure(req).get_element_StrKey()
    print 'StrKey =', strKey
    
    # Initialize substructure search
    req = SubstructureSearchSoapIn();
    req.set_element_StrKey(strKey)
    # set some options, others are default
    req.set_element_ssOptions(req.new_ssOptions())
    req.get_element_ssOptions().set_element_MatchIsotopes(1)
    #  limit to 60 seconds, 1500 records
    req.set_element_limits(req.new_limits())
    req.get_element_limits().set_element_seconds(60)
    req.get_element_limits().set_element_maxRecords(1500)
    listKey = port.SubstructureSearch(req).get_element_ListKey()
    print 'ListKey =', listKey
    
    # call GetOperationStatus until the operation is finished
    req = GetOperationStatusSoapIn()
    req.set_element_AnyKey(listKey)
    status = port.GetOperationStatus(req).get_element_status()
    while (status == 'eStatus_Queued' or status == 'eStatus_Running'):
        print 'Waiting for operation to finish...'
        sleep(10)
        status = port.GetOperationStatus(req).get_element_status()
        
    # check status
    if (status == 'eStatus_Success'
            or status == 'eStatus_TimeLimit'
            or status == 'eStatus_HitLimit'): 

        if (status == 'eStatus_TimeLimit'):
            print 'Warning: time limit reached before entire db searched'
        elif (status == 'eStatus_HitLimit'):
            print 'Warning: hit limit reached before entire db searched'

        # get Entrez key
        req = GetEntrezKeySoapIn()
        req.set_element_ListKey(listKey);
        entrezKey = port.GetEntrezKey(req).get_element_EntrezKey()
        
        # get URL
        req = GetEntrezUrlSoapIn()
        req.set_element_EntrezKey(entrezKey)
        url = port.GetEntrezUrl(req).get_element_url()
        print 'Success! Entrez URL =', url
        
    else:   # status indicates error
        
        # see if there's some explanatory message
        req = GetStatusMessageSoapIn()
        req.set_element_AnyKey(listKey)
        print 'Error:', port.GetStatusMessage(req).get_element_message()


if __name__ == '__main__':
    SubstructureSearch()


# $Id: SubstructureSearch.py 128041 2008-05-19 20:54:23Z thiessen $