automatic display of structures using JChem for Excel

User 3afdb4ab90

23-11-2009 17:48:38

I really like JChem for Excel, but we are experiencing some trouble getting it to a point where we can expect users to accept it.


A web app creates an excel "file" with a smiles column and other data columns.  The smiles column initially displays in Excel simply as smiles strings, but using JChem I can get structures displayed.  The process is very clumsy and I'm hoping I can get some pointers about how to automate this.  My goal is to have a user run the web app, have excel open (this work fine already) and have the excel table show structures without the user having to click or press anything in Excel.  Here is what happens now:


1.  The web app is run, excel opens and displays smiles + data.


2.  The user clicks the JChem button in Excel, selects the smiles column and clicks Convert to Structure.


3. A popup appears to say JChem is loading.  The smiles column is still displayed as strings.


4. The user clicks Convert to Structure again.  The smiles are converted to structures, except the word #NAME? appears in each column.  The user has to manually resize the smiles column height to see the structures.  The first 46 (of 133) structures do not appear.  The word #NAME? appears in all structure cells, along with the structures (except for the first 46).


How can have JChem loaded automatically, convert smiles to structure automatically, prevent the #NAME? strings from appearing and have all smiles converted?  I am baffled about why the first 46 fail to convert.  The smiles is perfectly valid.


I'm using Excel 2007 and JChem for Excel 1.1.2.


Thanks,


TJ

ChemAxon bd13b5bd77

23-11-2009 17:58:24

If the Jchem4XL application is launched from the Web app programmatically via COM automation interface the the automation addin being responsible for Jchem4xl structure function does not start the functions properly, in 1.1.3 we will provide an external API for outer application to call and export data into it (new or running excel application instances on the desktop).


 


 

ChemAxon 0e37943a96

23-11-2009 18:31:42

Unfortunately, we have  bug in Convert to Structure functionality in 1.1.2. It does not work, if there are duplicate SMILES in the range you want to convert. This will be fixed in 1.1.3.


The #NAME propblem could be also because the JChemExcel.Functions is not enabled (if the problem also occurs when importing structures). Please refer to Starting JChem for Excel in the User Guide. This will be also fixed in 1.1.3, so no manual enabling of JChemExcel.Functions will be needed.


We could include resizing in Convert to Structure functionality, as with Import from File.


I would not recommend running JChem for Excel on a web server. The long term soulution would be to generate the binary Excel file without using Excel. There are several libraries available doing this (both commercial and pen source). We will publish examples how to do this in the future.


Our COM based API is more suitable for desktop usage.


Regards,


Tamas.


 


 


 


 


 

User 3afdb4ab90

23-11-2009 19:50:41

Thanks for the quick reply.  I was unclear about the use of the web app.  It does not use JChem or Excel in any way.  It simply produces an excel file and sends it along with the appropriate MIME type to cause Excel to open on the user desktop.  The help on open Excel seems to apply when the user opens Excel.  In our case, Explorer (or Windows) opens excel.  This is the same as if a user clicked on an excel file link on a web page that causes Excel to open.


Do you have an idea when 1.1.3 will be released?


Thanks,


TJ

ChemAxon 0e37943a96

26-11-2009 18:09:01

Hi,


early December, aroung the 7th of December.


Tamas.