A tool for calculating distortion parameters in coordination complexes.

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.

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.

A publication-quality web-based tool for analyzing coordination geometry in metal complexes using Continuous Shape Measures (CShM).

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.

A local, read-only Streamlit app for searching and comparing metal-ligand complexation properties derived from NIST SRD 46.

OctaDist package for PyPI.

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

Official website of OctaDist program.

Metal-aware molecular fingerprints for transition metal complexes, with coordination stereochemistry (cis/trans, fac/mer, Δ/Λ).

Calculates the geometry indices tau_4, tau_5 and O and shape measures (CShM) 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 😎

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

CoordChemPy is a Python package designed to assist inorganic chemists and chemistry students by providing tools for analysis and modeling of coordination compounds.