How to: include an auto Pubchem/Chemspider column

Been a while that I worked with IJchem and there have been some changes I am not used to. I'd like to know:

Can one have a calculated column with pubchem number (if exists) to a molecule? If so, how?

Or maybe even the inclusion of the url that points to the molecule on pubchem (or chemspider) if one clicks on it (has to perhaps be done in 2 steps - retrieve number from web, then link to a generic url text referring to the number)?

I saw something in the demo template, but not sure how it works or if that was simply manually imported (e.g. via Knime workflow pre-work)?

Thanks.

Hello and welcome to ChemAxon forums.

Instant JChem doesn't support this feature at the moment. If you don't mind programming, you can write this functionality as a custom schema init script. It would require two columns in your table - a pubchem id column and a "last checked" timestamp column. During the schema init, you would start a background task [1] which would go through all records which don't yet have "last checked" value filled out and do a search in Pubchem. Pubchem has an API for such purposes [2]. Also, the schema init script would add a listener to DFEntityDataProvider [3] which would get notified if a structure was inserted or updated. This listener would then start a background query.

 

Our consultancy group can develop such script for you if you would prefer this option.

 

Wishing all the best

David

 

[1] http://bits.netbeans.org/7.1/javadoc/org-openide-util/org/openide/util/RequestProcessor.html

[2] https://pubchem.ncbi.nlm.nih.gov/pug/pughelp.html

[3] http://www.chemaxon.com/instantjchem/ijc_latest/docs/developer/api/com-im-df-api/com/im/df/api/dml/DFEntityDataProvider.html#addDFEntityDataListener(com.im.df.api.support.DFEntityDataListener)

Thanks.

API-access is unfortunately too complicated (due to xml nature) at this point (though I understand the "simplicity").