ASEPrediction Web Service
Is ASEprediction available as a Web Service?
Yes. The ASEPrediction Web Service interface is designed to make NMR prediction information easily available to other computer programs. With ASEprediction, you can incorporate the prediction results in other automated systems that you develop.
ASEprediction is also available through a browser interface
What is a Web Service?
Web Services (using XML-RPC or SOAP) are an emerging standard protocol for hooking up computer programs from diverse systems. Casting a computer program or function as a Web Service opens up a new way to create large and more complex applications by aggregating functions and services from a range of computer platforms to perform a task. They also eliminate the need for and dependency on monlithic software programs and allow for greater flexibility in performing computational tasks. With Web Services, the end user is in a position to choose functions they need and assemble them in a way that makes sense in their scientific process.
Huh? Can you give me an example of how I could use this?
You could make a call to ASEprediction directly from your NMR data acquisition program and compare the results you obtain at the instrument with a prediction. Or even better, with ASEprediction's Web Services interface, you can make your spectrometer and prediction software work together. You could even write automation code on you spectrometer to run some experiments, evaluate the data, make a call to ASEprediction and then decide if the compound that you think is in your spectrometer really is and then decide to do more experiments while the sample is still in the instrument.
That sounds nice but how is this different from other NMR analysis packages?
ASEprediction Web Service eliminates the need to acquire the data (blindly), throw the data over the fence to your processing and evaluation software: the problem with these approaches is that the NMR spectrometer and the analysis software work separately. If there is a problem with the data or if there is assignment ambiguity, the sample is long-gone from the spectrometer so you'll have to find the sample and rerun additional experiments to remove the ambiguity. With ASEprediction, you can have the prediction information available while you are running the sample and could even run additional experiments without the need to find and reload the sample. This saves time.
OK, how do I get access to ASEprediction as a Web Service?
This is geeky stuff but don't worry, it's not complicated. You basically need to write a client application that makes an XML-RPC call to www.enovatia.com. An example of the structure of a request is given below in the ASEprediction Request and the response is listed later as ASEprediction Response. If you get that, I'd recommend visiting www.xmlrpc.com where you'll find everything you need to know about using Web Services (writing clients & servers) along with libraries for most programming a scripting languages that help you get going.
Of course, you can contact us at info@enovatia.com for more information on ASEprediction and our upcoming NMR applications based on this.
ASEprediction Request
POST /RPC2 HTTP/1.0
User-Agent: Frontier/9.0 (WinNT)
Host: localhost:8000
Content-Type: text/xml
Content-length: 165
<?xml version="1.0"?>
<METHODCALL>
<METHODNAME>psmiles</METHODNAME>
<PARAMS>
<PARAM>
<VALUE>CCOCOCCCN</VALUE>
</PARAM>
</PARAMS>
</METHODCALL>
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Notes:
- server at www.enovatia.com
- make call to port 8000
- remote procedure name is psmiles
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ASEprediction Response
RHTTP/1.0 200 OK
Server: BaseHTTP/0.2 Python/2.2.2
Date: Fri, 23 May 2003 00:51:38 GMT
Content-type: text/xml
Content-length: 1859
<?xml version='1.0'?>
<METHODRESPONSE>
<PARAMS>
<PARAM>
<VALUE><STRUCT>
<MEMBER>
<NAME>dataSS</NAME>
<VALUE><ARRAY><DATA>
<VALUE><ARRAY><DATA>
<VALUE><INT>2</INT></VALUE>
<VALUE><INT>5</INT></VALUE>
<VALUE><ARRAY><DATA>
<VALUE><ARRAY><DATA>
<VALUE><STRING>1</STRING></VALUE>
<VALUE><STRING>0.6</STRING></VALUE>
<VALUE><STRING>2.0</STRING></VALUE>
</DATA></ARRAY></VALUE>
<VALUE><ARRAY><DATA>
<VALUE><STRING>2</STRING></VALUE>
<VALUE><STRING>3.3</STRING></VALUE>
<VALUE><STRING>3.9</STRING></VALUE>
</DATA></ARRAY></VALUE>
</DATA></ARRAY></VALUE>
</DATA></ARRAY></VALUE>
<VALUE><ARRAY><DATA>
<VALUE><INT>1</INT></VALUE>
<VALUE><INT>2</INT></VALUE>
<VALUE><ARRAY><DATA>
<VALUE><ARRAY><DATA>
<VALUE><STRING>4</STRING></VALUE>
<VALUE><STRING>4.5</STRING></VALUE>
<VALUE><STRING>6.3</STRING></VALUE>
</DATA></ARRAY></VALUE>
</DATA></ARRAY></VALUE>
</DATA></ARRAY></VALUE>
<VALUE><ARRAY><DATA>
<VALUE><INT>4</INT></VALUE>
<VALUE><INT>8</INT></VALUE>
<VALUE><ARRAY><DATA>
<VALUE><ARRAY><DATA>
<VALUE><STRING>8</STRING></VALUE>
<VALUE><STRING>2.5</STRING></VALUE>
<VALUE><STRING>3.3</STRING></VALUE>
</DATA></ARRAY></VALUE>
<VALUE><ARRAY><DATA>
<VALUE><STRING>9</STRING></VALUE>
<VALUE><STRING>0.4</STRING></VALUE>
<VALUE><STRING>4.0</STRING></VALUE>
</DATA></ARRAY></VALUE>
<VALUE><ARRAY><DATA>
<VALUE><STRING>6</STRING></VALUE>
<VALUE><STRING>3.3</STRING></VALUE>
<VALUE><STRING>3.9</STRING></VALUE>
</DATA></ARRAY></VALUE>
<VALUE><ARRAY><DATA>
<VALUE><STRING>7</STRING></VALUE>
<VALUE><STRING>1.2</STRING></VALUE>
<VALUE><STRING>2.2</STRING></VALUE>
</DATA></ARRAY></VALUE>
</DATA></ARRAY></VALUE>
</DATA></ARRAY></VALUE>
</DATA></ARRAY></VALUE>
</MEMBER>
<MEMBER>
<NAME>smilesstring</NAME>
<VALUE><STRING>CCOCOCCCN</STRING></VALUE>
</MEMBER>
<MEMBER>
<NAME>numSS</NAME>
<VALUE><INT>3</INT></VALUE>
</MEMBER>
</STRUCT></VALUE>
</PARAM>
</PARAMS>
</METHODRESPONSE>
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Notes:
- results returned as a nested array
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e-mail: info@enovatia.com
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