Skip to content
#

coordination-chemistry

Star

Here are 9 public repositories matching this topic...

Language: All
Filter by language
All 9 Python 5 C# 2 Jupyter Notebook 1

radi0sus / xyzoverlay

Star 8

Python 3 script for overlaying or superimposing two or more molecules. The overlayed / superimposed molecules can be displayed and the modified coordinates can be saved as xyz files. Coloring by atom or molecule is possible.

dft overlay molecule computational-chemistry superposition molecules coordinates xyz-reader kabsch-algorithm xyz-files kabsch inorganic-chemistry coordination-chemistry molecule-visualization molecule-viewer
  • Updated May 3, 2024
  • Python

radi0sus / xyzalign

Star 5

Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles. Translate atomic coordinates.

translation dft molecule computational-chemistry rotate translate orientation orca molecules coordinates rotation xyz xyz-reader align xyz-files rotation-matrix 3d-coordinate orca-quantum-chemistry inorganic-chemistry coordination-chemistry
  • Updated Oct 20, 2024
  • Python

Improve this page

Add a description, image, and links to the coordination-chemistry topic page so that developers can more easily learn about it.

Curate this topic

Add this topic to your repo

To associate your repository with the coordination-chemistry topic, visit your repo's landing page and select "manage topics."

Learn more