Rotation Angle Limit Finder

Project description

ralf

ralflogo

GitHub Repo Stars PyPI - Downloads PyPI PyPI - License

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.

This version

0.0.1

May 21, 2022

0.0.0

May 17, 2022

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Uploaded May 21, 2022 Source

Uploaded May 21, 2022 Python 3

Details for the file ralf-0.0.1.tar.gz.

Hashes for ralf-0.0.1.tar.gz
Algorithm	Hash digest
SHA256	`44b68534f5f20b1fb62acb2fd0f2ab4c3514e3c16c455a8c7e858bd8b118a168`
MD5	`ba926327488555f0610340d380651570`
BLAKE2b-256	`adfa28b60a44032164b2b5ae321dddbcde45d0ce8eebe1245425ed1cf2a1bd02`

Details for the file ralf-0.0.1-py3-none-any.whl.

Hashes for ralf-0.0.1-py3-none-any.whl
Algorithm	Hash digest
SHA256	`484fd81ceb3f556f65abd8407aa7e8a07cc5871d8dc0f9f6a3d2c494c9bd925a`
MD5	`b1fcded88dba01f976418c0696086077`
BLAKE2b-256	`4a3cdef020cbccbc6da849b7acfaabe07cf0071205634fa768618f9800489261`