Customizing Ajax

I've got JChem/Ajax 5.2.3 working very nicely on Apache/Tomcat/Ubuntu and reading data from a MySQL database.  I am now looking for ways to customize the table output.  For example.

1. When using a Chemical Terms filter with a structure query, I would like the results of the Chemical Terms to be printed in the table (e.g. if I use the term LogP() <= 3, I'd like to see the actual values of LogP presented in the table)

2. The MySQL database has several additional numerical fields which I display in the Ajax table.  After conducting a query, I'd like to be able to sort the table by one of these columns.

Thanks,

BoB

Hi,

Unfortunately sorting is not possible at the moment with the GUI but we are planning to implement this feature in the future. If it is urgent for you and you have some basic programming skills, I can tell you how and where to hack the JS code to achieve a temporary sorting. Displaying Chemical terms values are counted on the fly during the search is not possible at the moment, either, however you can create a custom column with Jcman and assign a chemical term expression to that field. You can show or hide every field by modifying the <spreadsheet> section in Ajax example config file but I think non-cd columns are shown by default.

Regards,

Roland

Thanks for the response.  I was able to get some of the chemical terms I need into the database using jcman.  Is there a list of commands readily accessible (e.g. I was able to find the function for polar surface area but not solvent accessible van der waals surface area)?

As for sorting, our datasets are small enough for the moment that we can export data and manipulate it with other software.  I noticed that the SMILES export format is text-based, space delimited.  Are there any text-based comma or tab delimited output formats that could be more easily ready by Excel that Ajax uses?

 

BoB

There are some information about the functions are available on the following url:

http://www.chemaxon.com/marvin/help/chemicalterms/EvaluatorFunctions.html

Regarding the Excel readable format, JChemWebServices supports JTF. To enable this you should change your index.html file to the one I attached to this post. Then export your results to JTF. When ready, give .csv extension to the output file, and open it in Excel.

I hope I could help,

Roland

Worked like a charm, thanks.