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y.size() == rl.Size() + 1);
>
> If this assertion fails, change the line to:
>
> vector rotorKey(split_vec.size() + 1);
>
> and
>
> rotorKey[i] = int_;
>
> to
>
> rotorKey[i+1] = int_;
>
> This should fix your problem.
>
> Tim
>
gt; rotamers.ExpandConformerList(mol, conformers);
> if (conformers.size())
> mol.SetConformers(conformers);
>
> Most of the code is populating the rotorKeys variable but it outlines
> how to go from the start to real conformers. Documentation on this is
> not that cl
Hello
I am trying to go from a set of rotorKeys (lists of integers, conforming to
the rotor rules) to a set of conformers attached to the OBMol object, given
a base coordinate set (which I take to mean bond angles and lengths and
dihedrals including non-heavy atoms).
The example given in the OBRo
Error: 'OBForceField' object has no attribute 'AddGradient'
This is also the case when I try GetGradient, another protected function. Is
there any way to get around this issue?
Best regards.,
Kasper Thofte
--
Cen
00 to
12000.
I have attached the python script and two initial structures, one that works
and one that fails.
Any help or testimonies of similar experiences would be greatly appreciated,
as I am completely out of ideas at this point.
Best regards,
Kasper Thofte
University of Copenhagen
from open
