Carl, Over the past few months I have asked several people about algorithms for generating 3d structures from 2d structures.
Basically, what I have been told is that the algorithms are all published. They mostly involve geometry ... angles and distances. And the problem is that there are no open-source implementations. So, I think it is well worth it to do some research ... literature search for these algorithms. > Question: can I assume an in-memory connectivity graph of the molecule > has already been built, or would I be parsing some compact form like > Smiles and building the graph. Yes, you can assume a connected graph built by CDK. I think there is even some graph searching capability built into CDK. Miguel ------------------------------------------------------- This SF.NET email is sponsored by: eBay Great deals on office technology -- on eBay now! Click here: http://adfarm.mediaplex.com/ad/ck/711-11697-6916-5 _______________________________________________ Jmol-developers mailing list [EMAIL PROTECTED] https://lists.sourceforge.net/lists/listinfo/jmol-developers
