| Name | transrot JSON |
| Version |
0.0.1
JSON |
| download |
| home_page | None |
| Summary | Lightweight Python package to calculate translational vector and rotational matrix between two sets of 3D coordinates |
| upload_time | 2024-06-25 09:34:56 |
| maintainer | None |
| docs_url | None |
| author | None |
| requires_python | >=3 |
| license | None |
| keywords |
science
chemistry
biology
drug-design
|
| VCS |
 |
| bugtrack_url |
|
| requirements |
No requirements were recorded.
|
| Travis-CI |
No Travis.
|
| coveralls test coverage |
No coveralls.
|
transrot
========
Description
-----------
**transrot** is a lightweight Python package to calculate the translation vector and rotational matrix between two sets of 3D coordinates. This transformation can be applied to another set of coordinates
Installation
------------
.. code-block:: bash
pip install transrot
How To?
-------
.. code-block:: bash
from transrot import TransRot
import numpy as np
# Get your (n, 3) array of coordinates
coords1 = np.random.random((5, 3))
coords2 = np.random.random((5, 3))
coords3 = np.random.random((5, 3))
# Initialize the class
transformation = TransRot(
coords1=coords1,
coords2=coords2
)
# Calculate rotational matrix and translational vector that aligns coords1 to coords2
transformation.fit()
# Transform a set of coordinates with the calculated transformation
transformed_coords = transformation.transform(coords3)
Issues
------
If you have found a bug, please open an issue on the `GitHub Issues <https://github.com/ale94mleon/transrot/issues>`_.
Funding
---------
This project received funding from `Marie Skłodowska-Curie Actions <https://cordis.europa.eu/project/id/860592>`__. It was developed in the
`Computational Biophysics Group <https://biophys.uni-saarland.de/>`__ of `Saarland University <https://www.uni-saarland.de/en/home.html>`__.
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