Re: [Open Babel] Minimize hydrogens only

2012-08-07 Thread Philipp Thiel
On 08/06/2012 04:02 PM, Geoff Hutchison wrote: I am using OpenBabels C++ API to minimize ligands and I was wondering if there's a possibility to minimize hydrogens only? Not directly, but it's a nice idea. You could do this right now by freezing every heavy atom: OBForceField* pFF = OBForc

Re: [Open Babel] Minimize hydrogens only

2012-08-06 Thread Geoff Hutchison
> I am using OpenBabels C++ API to minimize ligands and I was wondering if > there's a possibility to minimize hydrogens only? Not directly, but it's a nice idea. You could do this right now by freezing every heavy atom: OBForceField* pFF = OBForceField::FindForceField("MMFF94"); if (!pFF

[Open Babel] Minimize hydrogens only

2012-08-06 Thread Philipp Thiel
Hi there, I am using OpenBabels C++ API to minimize ligands and I was wondering if there's a possibility to minimize hydrogens only? Kind regards, Philipp -- Philipp Thiel Diplom-Inform. (Bioinformatics) Chemical Genomics Centre of the MPG Otto-Hahn-Straße 15 D-44227 Dortmund Tel:+49-23