Worked it out for myself.
I needed to use:
Chem.AddHs(mol, addCoords=True)
Doh!
On Tue, Dec 14, 2021 at 5:45 PM Tim Dudgeon wrote:
> I'm seeing lots of failures when minimising molecules using
> MMFFOptimizeMolecule.
> A large proportion of seemingly valid molecules seem to fail.
> Am I doing
I'm seeing lots of failures when minimising molecules using
MMFFOptimizeMolecule.
A large proportion of seemingly valid molecules seem to fail.
Am I doing something stupid here?
Example:
from rdkit import Chem
from rdkit.Chem import AllChem
molblock = '''
RDKit 3D
5 4 0 0 0
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