Batch introduction of multiple CT fields possible?

Dear all,

I have a database of 120 compounds in instant jchem. Basically, I want to calculate every chemical term available in the program (because I want to do a PCA to find out the best classifiers). Since there are around 200 possible chemical terms available, adding all of them seperately (Ctrl-space) will be very time-consuming. Is there any way to speed this up?

I do realize that in several of these (like BasicpKa) I have to fill in a variable, such as BasicpKa('1') but if there's anything to speed this process up I would be more than interested to say the least :) 

Thanks!

Potentially you could write a script to add them all in one go. It would still be quite a lot of effort, and unless you were wanting to repeat the process, might not really be of benefit.

More information on scripting and be found here:
http://www.chemaxon.com/instantjchem/ijc_latest/docs/user/help/htmlfiles/scripts/scripts.html />http://www.chemaxon.com/instantjchem/ijc_latest/docs/developer/index.html#scripts

Tim

 

Rieuwert,

 

 

This almost certainly seems like a potential exercise in GROOVY scripting probably at the datatree level of a structure based entity. Please see the new Groovy repository for some initial examples which may help you get started :

 

 http://www.chemaxon.com/instantjchem/ijc_latest/docs/user/help/htmlfiles/scripts/scripts.html

 

 http://www.chemaxon.com/instantjchem/ijc_latest/docs/developer/scriptlets/create_new_field.html

 

Please have a look at create new field <= you will likely need to base your approach around multiple use of this. 

 

Your Field types (DFField) will need to be 'Chemical Terms' and will also need correct population based upon the contents of each row (the example does not cover these things). 

 

Please check out the pages and tell us if you think they can help and if this is somthing you can complete OK or if you need further assist.

 

Thanks,

 

Daniel.

 

Thanks Tim, 

I had a feeling this was going to be the solution and indeed as you suggest I do not plan on doing this more than once (plan is always a difficult thing in science though ;) 

However, since my programming/scripting skills are close to non-existent, I will just power through and add them all by hand. 

 

Thanks Daniel,

I will first have a go at this before trying the labour-intensive alternative. My reply window was left open so I initially missed out on this reply :)

 

After some consideration I think that learning to script will take more time than adding all CT's by hand. And although I would like to learn scripting because it may come in handy in the future, I think it will take probably way too much time for a total programming-newb like myself. Thanks for the suggestions though, guys! I  

OK - we should also look to extend our example to cover adding (at least one) new chemical terms field.

 

db