A tool for calculating distortion parameters in coordination complexes.

Structural Analysis of Porphyrinoids & Corrinoids

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.

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.

OctaDist package for PyPI.

Calculate τ (Tau) Values (Geometry Index) for 4- and 5-coordinate complexes.

Calculates the geometry indices tau_4 and tau_5 from crystallographic information file (CIF)

This Repository contains my companion scripts to PorphyStruct. Feel free to use, steal some code or do whatever you like 😎

Official website of OctaDist program.