Re: [OpenBabel-scripting] Rotable bonds

[Noel O'B. <bao...@gm...>]

OBMolTorsionIter may not be working correctly. Apart from that, see
OBMol::SetTorsion and OBMol::GetTorsion in the C++ documentation
(openbabel.org/api)

2008/10/11 Thomas Greve Kristensen <tg...@da...>:
> Hi all,
>
> I'm trying to rotate parts of a molecule around a rotable bond, but I
> can't seem to figure out how to do this from python.
> My experiments try to rotate the bonds of a ligand to see how the energy
> landscape changes. My goal is to experiment with energy minimization
> algorithms.
>
> I appreciate all the help I can get...
>
> Thomas G. Kristensen
> (phd student, Aarhus University, Denmark)
>
> p.s: This is how far I've gotten so far:
>
> #!/usr/bin/env python
> """
> A (hopefully) small test that will reviel how easy
> it is to calculate the energy of a molecule using
> the open babel python swig bindings.
> """
> import pybel
> import openbabel
>
> forcefield = openbabel.OBForceField.FindForceField("MMFF94")
>
> if __name__ == "__main__":
>    for mol in pybel.readfile("mol2", "ligands.mol2"):
>      obmol = mol.OBMol
>      forcefield.Setup(obmol)
>      print forcefield.Energy()
>
>      for bond in openbabel.OBMolBondIter(obmol):
>        print bond.IsRotor() # I cant ask this object to rotate :(
>
>      for torsion in openbabel.OBMolTorsionIter(obmol):
>        print torsion # Is not an object, can not be manipulated :(
>
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