Is there a way to output dissimilarity value with jcsearch?

Is there a way to show dissimilarity values in the result of a jcsearch, when sdfile format is not desired?

I realize it can be shown with sdf format specified, but can it be shown/output in other ways?

jcsearch -t:i:0.10 -q "CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC(=CC=N3)C3=CN=CC=C3)=C(C)C=C2)CC1" DB:jchemmol -f sdf 

For example, this will export only the datafield MR_ID (in my jchemmol table), so is there a way to show the dissim value along with the mr_id (I can appreciate it is a calculated field)

jcsearch -t:i:0.10 -q "CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC(=CC=N3)C3=CN=CC=C3)=C(C)C=C2)CC1" DB:jchemmol -f :Tmr_id

Hi,

Currently jcsearch can only export dissimilarity values to mrv of sdf properties.

The export of dissimilarity values along with the desired field is possible from the API.

Regards,

Robert

Thanks Robert. Would you have an example how to access the dissimilarity value through the API?

Alternatively, is it possible to access the value through a jchem webService? 

Steve,

Yes, the dissimilarity index is returned from the JChemSearch Web Service when running a similarity search. 

These values are returned as part of both the "all-in-one" runCompleteSearch method or getHitsAndData method.

http://www.chemaxon.com/webservices/soap/JChemSearchWS.wsdl.html#op.N66536

http://www.chemaxon.com/webservices/soap/JChemSearchWS.wsdl.html#op.N66556

 

Jon Lee

Hi,

You can find some useful code sample in the developers' guide:

http://www.chemaxon.com/jchem/doc/guide/search/index.html#simil

full code:

http://www.chemaxon.com/jchem/examples/java/search/SimilaritySearch.java.html

or

http://www.chemaxon.com/jchem/examples/java/search/ReactionSimilaritySearch.java.html

 

Bye.

Robert

  Can you confirm what the web services switches would be for (dis)similarity searching? I'm getting errors with this in runCompleteSearch (JChemSearchWS?wsdl)

queryOptions:    sep=! t:i:0.65!maxHitCount:0!maxTime:60000!returnNonHits:n!

Return:

<soapenv:Envelope

xmlns:soapenv="http://schemas.xmlsoap.org/soap/envelope/"

>

-<soapenv:Body>

-<soapenv:Fault>

-<faultcode>soapenv:Server</faultcode>

-<faultstring>error: search type: t:i:.65 Use -h for help.</faultstring>

-<detail></detail>

</soapenv:Fault>

</soapenv:Body>

</soapenv:Envelope>

 

note, 

 

queryOptions : sep=! t:i!maxHitCount:0!maxTime:60000!returnNonHits:n!

 

Return:

<soapenv:Envelope

xmlns:soapenv="http://schemas.xmlsoap.org/soap/envelope/"

>

-<soapenv:Body>

-<soapenv:Fault>

-<faultcode>soapenv:Server</faultcode>

-<faultstring>With similarity search either the option dissimilarityThreshold or simThreshold must be specified.</faultstring>

-<detail></detail>

</soapenv:Fault>

</soapenv:Body>

</soapenv:Envelope>

I think I got it - per http://www.chemaxon.com/jchem/doc/guide/cartridge/cartapi.html#jc_compare_toption

sep=! t:t!simThreshold:0.9!maxHitCount:0!maxTime:60000!returnNonHits:n! 

Great!  Let us know if there are other questions.