Hi,

I'm fairly new to discovery studio 2.5 and am working on constructing a library. Currently I have made the base for my library with the enumerate protocol.

For every molecule in my library, I need to delete a hydrogen attached to atom 'O10,' change the charge of the oxygen to -1, apply a CHARMm forcefield, and minize the structure.

I suppose I could also just change the charge of the oxygen to -1, then remove/add hydrogens which would have the same effect, followed by minimization.

I have been trying to modify the 'primary to tertiary amine' script, but am running into trouble. I guess maybe I just need to know how to change the charge of an atom on a molecule in a library.

thanks in advance for the help
-daniel