On Thu, Sep 27, 2012 at 08:07:15PM +0100, Noel O'Boyle wrote:
> Thanks for reporting. Should be fixed in r5017. As you say, it seems
> that Eigen3 is now preferred. Both should work now.
>
> Here's the code in action for me with Eigen3 on Windows:
> >>> import pybel
> >>> mol = pybel.readstring("smi", "CCC(=O)Cl")
> >>> mol.make3D()
> >>> align = pybel.ob.OBAlign()
> >>> align.SetRefMol(mol.OBMol)
> >>> molb = pybel.readstring("smi", "ClC(=O)CC")
> >>> molb.make3D()
> >>> align.SetTargetMol(molb.OBMol)
> >>> align.Align()
> True
> >>> align.GetRMSD()
> 0.97250415028443593
> >>>
Thanks it now builds bindings fine also with Eigen3. I still
had the issue with the assert on Linux, so I fixed it in r5019
by asking to compute U and V unitaries which otherwise were not
computed.
I hope my fix doesn't break other platforms, I tested with
eigen-3.1.1 on Linux.
Reinis
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