OpenBioSim/biosimspace

[BUG] Improve error message when attempting to extract selection that only contains dummies

lohedges opened this issue · 0 comments

Extracting end states from a merged molecule will fail when one state entirely consists of dummy atoms. We need to catch a failed search for non-dummy atoms, e.g. mol.search("not element Xx"), and raise an appropriate exception. Although an exception is raised later, it is a bit obtuse.