pKa plugin in Marvinsketch 5.0.2.1

On windows XP, after running the pKa calculation, modify the compound sketched. Re-running the calculation just repeats the one done for the previous molecule, not for the modified one.

Please confirm these are the steps you follow:


1. sketch a molecule


2. select "Tools->Protonation->pKa" from the menu


3. press "OK" on the options panel


The calulation is run, and the calculation result is shown.


4. close the options panel (the result window is closed too)


5. modify the compound sketched


6. select "Tools->Protonation->pKa" from the menu





The options panel and the result of the first calculation appears (the result which appears is not the result of the second calculation, second calculation is not run yet).


To run the calculation on the second (modified) molecule press the "OK" button on the options panel. I hope this helps, and sorry for the inconvenience.





Anyway, the results of the previous calculations should not be shown when the options panel pops up. This is a bug, we will fix it. Thanks for the report.





Zsolt

Yes, that's right, you do get the new calculation when you hit OK.

This bug is not fixed in 5.1 - is there a workround in 5.1?

There is a workround, leave the pKa Options window open and hit OK on that window after modifying the structure, the pKa window comes up with the new structure.





If the pKa window option is closed before modifying the structure, you get back the original pKa window again, and have to hit on OK on the pKa Options window to get the modified structure pKa window.

Yes, this is the workaround, as I mentioned earlier in this post:

Quote:

To run the calculation on the second (modified) molecule press the "OK" button on the options panel.

In fact, the problem is that the result windows are stored with he options panel. When the options panel is shown for the second time, then the previously calculated results are displayed also. We will fix it.





Zsolt