pKa image

Dear Support!





I'd like to generate jpeg structure images with pKa numbers, so something similar to what I can see in the top left corner, after clicking Tools->pKa.


However, I'd like a simple jpeg not a MarvinView.





Is there any tool for this? I'd prefer a function similar to mol.toBinFormat();.





Thanks!

Hi,





I have attached a short code example which show how to do this.





Usage:

Code:

java pKaImageExport mols.sdf

It will calculate the pKa of each molecule stored in the mols.sdf file and export the images of the molecules (with pKa values in atom labels) to mols.sdf1.jpg, mols.sdf2.jpg,...,mols.sdfn.jpg files.





You need pKaPlugin license key to use it. The code have to be compiled before you execute it.





Best regards,


Zsolt