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 :)
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.
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.