Calculate Root-mean-square deviation (RMSD) of two molecules, using rotation, in xyz or pdb format
-
Updated
Nov 13, 2024 - Python
#
kabsch
Here are 7 public repositories matching this topic...
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
Calculate and apply the optimal transformation matrix that minimizes the RMSD (root mean squared deviation) between two paired sets of points.
-
Updated
Mar 13, 2019 - JavaScript
A simple library to compute rigid transformation matrix between two point sets.
-
Updated
Apr 22, 2022 - TypeScript
batchwise Kabsch test with Jimmy Charnley's calculate_rmsd (https://github.com/charnley/rmsd) on multiple CPUs
-
Updated
Mar 28, 2019 - Python
Improve this page
Add a description, image, and links to the kabsch topic page so that developers can more easily learn about it.
Add this topic to your repo
To associate your repository with the kabsch topic, visit your repo's landing page and select "manage topics."