ring_templating: Creating Ring Conformation Templates

Several of Schrödinger’s products rely on the templating of ring conformations for selection of the physically reasonable, low-energy conformations. A library of ring templates is included in the software distribution, but of course there are always rings that are not included in the library. For this reason, the ring_templating utility has been added, so that you can create templates for the rings that lack templates in the supplied library.

This utility was designed to generate new ring templates by doing a large-scale conformational search with MacroModel (and so requires a MacroModel license). This process can take several hours for each ring system, so it is not practical for automatic generation of templates during routine runs of applications such as LigPrep, ConfGen, Glide, or Phase. However, it does allow you to add templates that are automatically included in these applications.