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 with ease, but I can't seem to do it for cis/trans isomers. As is understood from the documentation there is no implementation for changing the stereochemistry of either double bonds or square planar molecules, just query on the stereochemistry of the molecules, but I tried the following: I tried to change the configuration of the OBStereoFacade for the bond in question, but it did nothing. I tried rotating the atoms around the bond and minimizing the molecule, but nothing.
I would greatly appreciate any help in this matter! If this functionality is not supported, could you recommend another library/program that I could use? Thank you very much for your time and assistance. Best wishes, Álex Kálmán Balogh alex.bal...@brianqc.com Staff Scientist www.brianqc.com
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