ralf

Rotation Angle Limit Finder

Online Documentation

Click here to read the documentation

Usage

ralf includes a single function get_rotation_limit, which can be imported and used as shown below:

from ralf import get_rotation_limit

limit = get_rotation_limit(
  r"test/data/segphos.pdb",
  23,
  6,
  cutoff_distance=1.8,
)

Arguments are as follows:

• pdb_path (str): PDB file for molecule.
• axis_atom_1 (int): ID of first atom bound in chiral axis.
• axis_atom_2 (int): ID of second atom bound in chiral axis.
• cutoff_distance (float, optional): Distance considered overlapping, in Angstrom. Defaults to 1.6.

get_rotation_limit returns the maximum rotation angle in degrees.