Rotation Angle Limit Finder
Project description
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.
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