Re: [Rdkit-discuss] Question about generating configurational isomerism

Worked great! Thanks for your help, Pavel. On Sat, Jan 28, 2017 at 1:52 AM Pavel Polishchuk wrote: > Hi Jacob, > > you need to call AssignStereochemistry with force=True parameter > Chem.AssignStereochemistry(mol, force=True) > > Pavel. > > On 01/28/2017 05:43 AM,

Re: [Rdkit-discuss] Question about generating configurational isomerism

Hi Jacob, you need to call AssignStereochemistry with force=True parameter Chem.AssignStereochemistry(mol, force=True) Pavel. On 01/28/2017 05:43 AM, Jacob Durrant wrote: I'm trying to set the configuration of a molecule with a double bond, but it doesn't seem to be working. Here's my

[Rdkit-discuss] Question about generating configurational isomerism

I'm trying to set the configuration of a molecule with a double bond, but it doesn't seem to be working. Here's my code: === from rdkit.Chem import AllChem from rdkit import Chem from rdkit.Chem.rdchem import BondStereo # Make a molecule with a double bond, no stereo specified (cis