#!/usr/bin/env python

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

# other modules/functions
from time import sleep


def SimilaritySearch():
    
    # get a PUG SOAP port instance
    loc = PUGLocator()
    port = loc.getPUGSoap()
    
    # input o-bromopyridine in SMILES format
    req = InputStructureSoapIn()
    req.set_element_structure('c1ccnc(Br)c1')
    req.set_element_format('eFormat_SMILES');
    strKey = port.InputStructure(req).get_element_StrKey()
    print 'StrKey =', strKey
    
    # Initialize similarity search @ 95%; no limits
    req = SimilaritySearch2DSoapIn();
    req.set_element_StrKey(strKey)
    req.set_element_simOptions(req.new_simOptions())
    req.get_element_simOptions().set_element_threshold(95)
    listKey = port.SimilaritySearch2D(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__':
    SimilaritySearch()


# $Id: SimilaritySearch.py 127842 2008-05-15 21:52:43Z thiessen $