Hi all, I'm generating a 3D mol:
assert isinstance( self._mol, rdkit.Chem.rdchem.Mol )
m = rdkit.Chem.AddHs( self._mol )
rdkit.Chem.AllChem.EmbedMolecule( m )
rdkit.Chem.AllChem.UFFOptimizeMolecule( m )
return rdkit.Chem.MolToMolBlock( m )
and I get
rdkit.Chem.AllChem.UFFOptimizeMolecule( m )
ValueError: Bad Conformer Id
on the attached molecule. I wonder if it's triggering a bug in RDKit
somewhere. (I did try RemoveHs() instead of add, it made no difference.)
It's not a nice molecule...
--
Dimitri Maziuk
Programmer/sysadmin
BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
tetraoleylcardiolipin.sdf
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