best_ifaceE Namespace Reference

Functions
def	main

Function Documentation

def best_ifaceE.main

(

argv

)

Prints the tag(s) of the "best" structures in the
provided silent output file (atomtree diff format).
By default, it takes the top 5% of structures by total score,
sorts those by the energy across the binding interface,
and prints out the top 10.

In the Bash shell, this list of tags can be used directly
in the extract_atomtree_diffs command line:

    extract_atomtree_diffs ... -s silent.out -tags $(best_ifaceE.py silent.out)

References ObjexxFCL.len(), min(), basic::database.open(), round(), and binder.split().