Re: [Open Babel] Generating a diverse set of conformers

[Fredrik W. <fr...@wa...>]

Hi,

Does the input file contain 3D-coordinates? As far as I have seen, neither confab nor conformer will generate an initial 3D structure if it’s not already present. 

Kind regards,
Fredrik
6 maj 2014 kl. 19:39 skrev Douglas Houston <dho...@st...>:

> 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 the following:
> 
> /usr/people/douglas/programs/openbabel-2.3.2/build/bin/obabel
> crystal_ligand.sdf -O tmp.sdf --confab -rcutoff 0.1 -ecutoff 10 --original
> --verbose
> 
> Still get 1 conformer in the 1 output file. 
> 
> The verbose option seems to have no effect, neither do the rcutoff and
> ecutoff options. I believe there may be something wrong with the way obabel
> is handling the options, it's like they aren't being used at all.
> 
> Can anyone honestly state that they have observed this feature actually
> working?
> 
> 
> 
> 
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> View this message in context: http://forums.openbabel.org/Generating-a-diverse-set-of-conformers-tp4656011p4657393.html
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