semvec/pypi-packages huggingface dataset:
ralf 0.0.1
Rotation Angle Limit Finder
License: MIT

<h1 align="center">ralf</h1> 
<h3 align="center">Rotation Angle Limit Finder</h3>

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## Online Documentation
[Click here to read the documentation](https://JacksonBurns.github.io/ralf/)

## 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.