> If the charges in the input file are all zero then the output file
> will contain nonzero gasteiger partialcharges.
Hmm. That would be a bug. I'll take a look.
-Geoff
--
Special Offer-- Download ArcSight Logger for FRE
Hi,
On Fri, Jan 14, 2011 at 04:27:53PM -0500, Geoffrey Hutchison wrote:
> > Browsing openbabel-2.3.0/src/charges seems to confirm that
> > 'none' is not a charge option.
> > Is there another way to ignore the charges ?
>
> At the moment, not from the user utilities, no. I just added a "none" op
> Browsing openbabel-2.3.0/src/charges seems to confirm that
> 'none' is not a charge option.
> Is there another way to ignore the charges ?
At the moment, not from the user utilities, no. I just added a "none" option to
the development trunk.
> 'input_file' - use the charges already in the in
Hi,
babel --partialcharge none -i sdf start.sdf -o mol2 start.babel.mol2
==
*** Open Babel Error in Do
Unknown charge model none
0 molecules converted
Browsing openbabel-2.3.0/src/charges seems to confirm that
'none' is not a charge option.
Is there another way to
