Hello, I’m using PandasTools.WriteSDF to generate an SDF from smiles strings. The smiles strings have stereochemistry specified, and the bond tables in the SDF have the correct bond orientations, but the chirality bits aren’t set. When I open these SDFs in DataWarrior the bond angle information is ignored because the chirality bits aren’t set. I wrote a script to parse the text file and turn on the chirality bits to solve this and it works fine, but I’m wondering if there is some way to get WriteSDF to set the chirality bit for me.
Thanks for any help!
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