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https://github.com/ale94mleon/transrot

Lightweight Python package to calculate translational vector and rotational matrix between two sets of 3D coordinates

https://github.com/ale94mleon/transrot

Science Score: 13.0%

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    CITATION.cff file
  • ✓
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    .zenodo.json file
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    Low similarity (6.6%) to scientific vocabulary

Keywords

algebra drug-design drug-discovery mathematics
Last synced: 10 months ago · JSON representation

Repository

Lightweight Python package to calculate translational vector and rotational matrix between two sets of 3D coordinates

Basic Info
  • Host: GitHub
  • Owner: ale94mleon
  • License: mit
  • Language: Python
  • Default Branch: main
  • Homepage:
  • Size: 10.7 KB
Statistics
  • Stars: 2
  • Watchers: 1
  • Forks: 0
  • Open Issues: 0
  • Releases: 1
Topics
algebra drug-design drug-discovery mathematics
Created about 2 years ago · Last pushed about 2 years ago
Metadata Files
Readme License Code of conduct

README.rst 

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 `_.

Funding
---------

This project received funding from `Marie Skłodowska-Curie Actions `__. It was developed in the 
`Computational Biophysics Group `__ of `Saarland University `__.

Owner

  • Name: Alejandro Martínez-León
  • Login: ale94mleon
  • Kind: user
  • Location: Germany
  • Company: Universität des Saarlandes

GitHub Events

Total
  • Watch event: 1
Last Year
  • Watch event: 1

Packages

  • Total packages: 1
  • Total downloads:
    • pypi 14 last-month
  • Total dependent packages: 0
  • Total dependent repositories: 0
  • Total versions: 2
  • Total maintainers: 1
pypi.org: transrot

Lightweight Python package to calculate translational vector and rotational matrix between two sets of 3D coordinates

  • Versions: 2
  • Dependent Packages: 0
  • Dependent Repositories: 0
  • Downloads: 14 Last month
Rankings
Dependent packages count: 10.8%
Average: 35.7%
Dependent repos count: 60.6%
Maintainers (1)
ale94mleon
Last synced: 10 months ago

Dependencies

.github/workflows/pypi-publish.yml actions
  • actions/checkout v3 composite
  • actions/setup-python v2 composite
.github/workflows/python-package.yml actions
  • actions/checkout v4 composite
  • actions/setup-python v3 composite
pyproject.toml pypi
  • numpy *