Hi,
I am working on a tool (using CDK) that generates all possible stereoisomers, based on a molecule with unspecified stereocenters. I don't know of a free/open tool that does this (besides ChemAxon's Marvin, which doesn't have an API, I assume) One of the problems is the following: How can one identify if the 2 bonds connecting the bridgehead atoms to the bridge atom are at the same side of the plane? Think of norbornane with the bond from the bridgehead atom pointing upwards to the bridge atom, the bond from the other bridgehead pointing downwards. I can only use the absolute configurations (or stereo parities if you will) of the bridgehead atoms as the source of info to determine this. One idea was the following: generating up/down bonds based on the order of the ligands (retrieved from the absolute configuration). Then, check if the bridge bonds are both up or both down. This is not enough: if you're unlucky, the other bonds of the bridgehead atoms will have the up/down stereo specification, while the bridgehead bonds will be "flat". Any thoughts? Nick
oledata.mso
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