How can I cluster together structures which are not conformers (for example the results of two conformational searches on different, but related molecules)?
You can’t. We can certainly see that this would be a useful addition to XCluster. However we have not yet had the time to develop a sensible procedure to allow the calculation of “distances” between structures which are not conformers. Note that if you do have some way to do this yourself, you could write out the distance file and run XCluster in “distance file” mode to do the clustering. Q9.
Related Questions
- How can I cluster together structures which are not conformers (for example the results of two conformational searches on different, but related molecules)?
- What are molecules with the same molecular formula but different structures called?
- Do QikProp results vary for different conformers of the same molecule?
