Here’s some code. I found the first SMARTS string somewhere (can’t take credit for that) and added the two others (I think): https://github.com/jensengroup/get_conformations/blob/4f3c5ef47f66708defc64196c94e427a956b8f15/get_conformations.py#L16
On 30 May 2020, at 13.38, Tim Dudgeon <tdudgeon...@gmail.com<mailto:tdudgeon...@gmail.com>> wrote: Is there an easy way to ask whether a particular bond is rotatable? _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net<mailto:Rdkit-discuss@lists.sourceforge.net> https://eur02.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.sourceforge.net%2Flists%2Flistinfo%2Frdkit-discuss&data=02%7C01%7Cjhjensen%40chem.ku.dk%7Cc0c2816acd794511223e08d8048e2a7c%7Ca3927f91cda14696af898c9f1ceffa91%7C0%7C0%7C637264355938014332&sdata=77o142MKG6w9YRjfxY34%2Fs2WQ6WS8018EkjshXnSDtM%3D&reserved=0
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