[Open Babel] Invalid pointer ForceField

2013-02-13 Thread Roy
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

Re: [Open Babel] [OpenBabel-scripting] Pybel : compute L5 return nan

2013-02-13 Thread Noel O'Boyle
(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

Re: [Open Babel] Invalid pointer ForceField

2013-02-13 Thread Geoffrey Hutchison
> 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

Re: [Open Babel] Invalid pointer ForceField

2013-02-13 Thread Reinis Danne
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