[Dock-fans] Adding charges to a mol2 library

[Eric Pettersen]

Using Chimera, you would need to write a Python script that calls the  
DockPrep.prep() function.  John's suggestion might be the better way  
to go.
--Eric

> Hi Carlos
>
> I recommend molcharge, part of Quakpac, from OpenEye?
>
> John
>
>
> Carlos P Sosa wrote:
> > Hello,
> >
> > Is there a way to add charges to a library of mol2 ligands?  I can  
> do it
> > via Chimera by processing ligand by ligand but I am wondering if  
> there is
> > a quicker way to deal with a library with about 100 ligands.   
> Perhaps
> > there are some scripts or utilities available.  Thanks
> >
> >