Re: [Open Babel] Assistance Needed with Modifying Molecules in Python Script

2024-02-27 Thread Geoffrey Hutchison
> > I either start from SMILES and/or add atoms and bonds to an obmol object. > I can change the tetrahedral stereochemistry of the molecules with ease, > but I can't seem to do it for cis/trans isomers. > … > I tried to change the configuration of the OBStereoFacade for the bond in > question,

[Open Babel] Assistance Needed with Modifying Molecules in Python Script

2024-02-27 Thread Álex Balogh via OpenBabel-discuss
Dear development team, I am writing to seek assistance with a challenge I've encountered while working on a Python script for creating and modifying molecules. I either start from SMILES and/or add atoms and bonds to an obmol object. I can change the tetrahedral stereochemistry of the molecules