Functional Groups

Fapswitch is distributed with a selection of functional groups. A number of groups were used to parameterise the MEPO charge equilibration method, and the rest have been tested for compatibility with those parameters. The tools directory includes scripts to regenerate the library and a script to generate custom groups called align_functional_groups.py, which requires a fairly recent version of openbabel to access all the feature.

The full list of groups with all, details can be found at Functional Groups. list_groups.py also outputs details of the functional groups to the terminal and log files and will show more information with higher verbosity, -v.groups.