Create a bonding data frame

Works directly on xyz files

Usage

extract.connectivity(
  xyz_file = list.files(pattern = ".xyz"),
  threshold_distance = 2.02
)

Arguments

xyz_file

An xyz file, automatic for cases in which there's only one. If used directly, be sure to input or else a non stable behavior is expected.

threshold_distance

The upper limit of distance counted as bonded. Default includes H bonding at 2.02 Å.

Value

A data frame of bonds