A tool for calculating distortion parameters in coordination complexes.

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.

Structural Analysis of Porphyrinoids & Corrinoids

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.

Computes CShM (shape measures) and other geometric indices from crystallographic information files (CIFs), which may contain single or multiple entries, or from COD (Crystallography Open Database) entries.

OctaDist package for PyPI.

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

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.

Calculates the geometry indices tau_4, tau_5 and O and shape measures (CShM) from crystallographic information file (CIF)