> But instead of that, using mol.make3D() gives the garbled structures with
> interlocked rings.
I'll take a look at the Pybel code. I thought it pretty much did the same thing
as the OBOp.
(The code certainly looks like it's doing the same thing..)
-Geoff
___
OK, thanks. So definitely using version 3.1 as expected.
I tried Geoff's suggestion and that works fine. In fact any mode, even
fastest generates something reasonable.
But instead of that, using mol.make3D() gives the garbled structures with
interlocked rings.
Tim
On Tue, Oct 26, 2021 at 7:52 PM
The easiest way to get the version would be this:
from openbabel import openbabel as ob
print(ob.OBReleaseVersion())
On 10/22/21 06:46, Tim Dudgeon wrote:
I think I'm using 3.1, but can't be totally sure.
How do you ask this from python? I can't see any obvious way.
Tim
On Tue, Oct 19
I think I'm using 3.1, but can't be totally sure.
How do you ask this from python? I can't see any obvious way.
Tim
On Tue, Oct 19, 2021 at 7:22 PM Geoffrey Hutchison <
geoff.hutchi...@gmail.com> wrote:
> > I'm having problems when generating 3D molecules using the Python
> bindings.
> > This may
> I'm having problems when generating 3D molecules using the Python bindings.
> This may be a result of the molecule containing charges, but I'm not certain
> about this.
I haven't seen that problem (interlocking rings) in a long time. Are you sure
your Python bindings are using OB 3.1?
You can
