I am trying to generate multiple conformation of small molecules. As a first
step I am trying to minimize the molecule.
However when I try to select the forcefield using
OBForceField* pFF = OBForceField::FindForceField("MMFF94");
if (!pFF->Setup(obmol1)){
..
it gives me a segmentation fault
(The openbabel-scripting list is closed. I'm ccing to
openbabel-discuss instead.)
Yep, the 'boolean descriptors' are not really intended for use in this
way, but rather for filtering (via --filter). There's no reason it
shouldn't work, but right now it doesn't. In short, I don't think you
can acce
> I am trying to generate multiple conformation of small molecules. As a first
> step I am trying to minimize the molecule.
> However when I try to select the forcefield using
> OBForceField* pFF = OBForceField::FindForceField("MMFF94");
> if (!pFF->Setup(obmol1)){
...
> Replacing this with :
> i
On Wed, Feb 13, 2013 at 10:25:45AM -0500, Geoffrey Hutchison wrote:
>
> > I am trying to generate multiple conformation of small molecules. As a first
> > step I am trying to minimize the molecule.
> > However when I try to select the forcefield using
> > OBForceField* pFF = OBForceField::FindFor