Using Reactor Web Service

Using JChem WebServices 5.3.3

I'm Calling the ReactorWS using the following example SOAP message

<soap:Envelope xmlns:soap="http://www.w3.org/2003/05/soap-envelope" xmlns:web="http://webservice.jchem.chemaxon"><soap:Header/><soap:Body><react xmlns="http://webservice.jchem.chemaxon"><reactionString>[F,Cl,Br,I:3][C:1]=O.[H:4][O:2][#6]>>[#6][O:2][C:1]=O.[F,Cl,Br,I:3][H:4]</reactionString><reactants>FC(=O)C1=CC2=C(C=CC(CC(Br)=O)=C2)N(C(Cl)=O)C3=C1C=CC=C3</reactants><reactants>CC(=O)OCCN1CCN(CCO)CC1</reactants><options>method:n outFormat:smiles  outputType:product</options></react></soap:Body></soap:Envelope>

 

the return message is always as below with no products listed, they same SMART format return results using the desktop Reactor.

'HTTP/1.1 200 OK\r\nServer: Apache-Coyote/1.1\r\nContent-Type: application/soap+xml; action="urn:reactResponse";charset=UTF-8\r\nDate: Wed, 23 Jun 2010 15:32:57 GMT\r\nConnection: close\r\n\r\n<?xml version=\'1.0\' encoding=\'UTF-8\'?><soapenv:Envelope xmlns:soapenv="http://www.w3.org/2003/05/soap-envelope"><soapenv:Body><ns:reactResponse xmlns:ns="http://webservice.jchem.chemaxon"><ns:return xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:nil="true" /></ns:reactResponse></soapenv:Body></soapenv:Envelope>'

 

Any suggestions on the message parameters that may be incorrect ?

Karl,

Initially it looks okay to me.  We'll take a closer look and investigate and get back soon.

 

Jon

Karl,

I might have misinterpreted the problem.  Is the question whether or not the reaction is a chemically correct?

Perhaps the result is that there are no products.  It seems that would return the empty result.

 

I have asked my other colleague to look at the reaction.

 

Jon

 

I've used the same Chemical Structures as the reactions & reactors in the desktop Reactor product which does produce a  result (6 products). However with the Web Services, I get nothing back.

 

There is no indication(differentiation) from the Web Service for:

• Invalid chemical reaction


• Invalid reactors


• No Products


• No Reaction possible

How can I tell where the issue lies. Can you furnish an example SOAP message which does produce a result
using the Reactor Web Service and I could use that a a test ?

Thanks

 

Karl,

 

The error in your reaction web service call is that the Angle brackets (>) must be escaped (&gt;) when it is transmitted through HTTP. 

As a reminder:

< &lt;

> &gt;

& &amp;

" &quot;

Your above example should be:

<?xml version='1.0' encoding='utf-8'?>
<SOAP-ENV:Envelope xmlns:SOAP-ENV="http://schemas.xmlsoap.org/soap/envelope/" xmlns:SOAP-ENC="http://schemas.xmlsoap.org/soap/encoding/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:ZSI="http://www.zolera.com/schemas/ZSI/" xmlns:xsd="http://www.w3.org/2001/XMLSchema">
  <SOAP-ENV:Body xmlns:ns1="http://webservice.jchem.chemaxon">
    <ns1:react>
      <ns1:reactionString>[F,Cl,Br,I:3][C:1]=O.[H:4][O:2][#6]&gt;&gt;[#6][O:2][C:1]=O.[F,Cl,Br,I:3][H:4]</ns1:reactionString>
      <ns1:reactants>FC(=O)C1=CC2=C(C=CC(CC(Br)=O)=C2)N(C(Cl)=O)C3=C1C=CC=C3</ns1:reactants>
      <ns1:reactants>CC(=O)OCCN1CCN(CCO)CC1</ns1:reactants>
    </ns1:react>
  </SOAP-ENV:Body>
</SOAP-ENV:Envelope>

And the result should return:

<?xml version='1.0' encoding='utf-8'?>
<soapenv:Envelope xmlns:soapenv="http://schemas.xmlsoap.org/soap/envelope/">
  <soapenv:Body>
    <ns:reactResponse xmlns:ns="http://webservice.jchem.chemaxon">
      <ns:return>
        CC(=O)OCCN1CCN(CCOC(=O)C2=CC3=C(C=CC(CC(Br)=O)=C3)N(C(Cl)=O)C3=C2C=CC=C3)CC1
        F
        CC(=O)OCCN1CCN(CCOC(=O)CC2=CC3=C(C=C2)N(C(Cl)=O)C2=C(C=CC=C2)C(=C3)C(F)=O)CC1
        Br
        CC(=O)OCCN1CCN(CCOC(=O)N2C3=C(C=C(CC(Br)=O)C=C3)C=C(C(F)=O)C3=C2C=CC=C3)CC1
        Cl
      </ns:return>
    </ns:reactResponse>
  </soapenv:Body>
</soapenv:Envelope>

Sorry it has taken me so long to recognize the error.  I also realized that our documentation had the error as well (probably a cut and paste oversight) and we will change that. 

 

Does that help?

Jonathan Lee

Thanks, that works.