Hello,
I have recently downloaded OpenBabel in order to calculate partial charges
of molecules. I have successfully calculated the mmff94 force field for one
".mol2" molecule. When I calculate the force filed more than one molecule, I
get all the result in a single file. I have tried to tick the o
This doesn't work either:
/usr/people/douglas/programs/openbabel-2.3.2/build/bin/obabel
crystal_ligand.sdf -oconfbareport -xf tmp.sdf -xr 1.0
I get:
obabel: cannot write output format!
Open Babel 2.3.2 -- Mar 20 2013 -- 08:59:03
Usage:
obabel [-i] [-o] -O
[Options]
Try -H option for more in
Anyone have any comment on this? I am observing the same problem as OP. I am
using the following:
/usr/people/douglas/programs/openbabel-2.3.2/build/bin/obabel
crystal_ligand.sdf -O tmp.sdf --conformer --nconf 50 --writeconformers
I only get 1 conformer in the 1 output file.
I have also tried
Have you checked whether these formats and operators are available in your
build? See the "-L" option.
- Noel
On 6 May 2014 18:42, Douglas Houston wrote:
> This doesn't work either:
>
> /usr/people/douglas/programs/openbabel-2.3.2/build/bin/obabel
> crystal_ligand.sdf -oconfbareport -xf tmp.
