Projects in Awesome Lists tagged with coordination-chemistry
A curated list of projects in awesome lists tagged with coordination-chemistry .
https://github.com/jenskrumsieck/porphystruct
Structural Analysis of Porphyrinoids & Corrinoids
chemistry chemsharp conformation conformational-analysis coordination-chemistry corrinoids corrole csharp helix-toolkit macrocycle macrocycles-conformational-search nsd oxyplot porphyrinoids porphystruct simulation tetrapyrroles tu-braunschweig xray-crystallography
Last synced: 19 Dec 2024
https://github.com/radi0sus/xyzoverlay
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.
computational-chemistry coordinates coordination-chemistry dft inorganic-chemistry kabsch kabsch-algorithm molecule molecule-viewer molecule-visualization molecules overlay superposition xyz-files xyz-reader
Last synced: 05 Dec 2024
https://github.com/radi0sus/xyzalign
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.
3d-coordinate align computational-chemistry coordinates coordination-chemistry dft inorganic-chemistry molecule molecules orca orca-quantum-chemistry orientation rotate rotation rotation-matrix translate translation xyz xyz-files xyz-reader
Last synced: 01 Feb 2025
https://github.com/radi0sus/tau-calc
Calculates the geometry indices tau_4, tau_5 and O and shape measures (CShM) from crystallographic information file (CIF)
chemistry cif continuous-shape-measures coordination coordination-chemistry crystallography cshm geometry-index octahedricity tau4 tau5 xyz xyz-files
Last synced: 27 Mar 2025
https://github.com/radi0sus/cshm-cc
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.
chemistry cif continuous-shape-measures coordination coordination-chemistry crystallography cshm geometry-index o octahedricity tau tau4 tau5 xyz xyz-files
Last synced: 23 Mar 2025
https://github.com/jenskrumsieck/tauxplore
Calculate τ (Tau) Values (Geometry Index) for 4- and 5-coordinate complexes.
chemistry chemsharp conformation conformational-analysis coordination-chemistry csharp helix-toolkit tau xray-crystallography
Last synced: 05 Apr 2025
https://github.com/jenskrumsieck/porphystruct-scripts
This Repository contains my companion scripts to PorphyStruct. Feel free to use, steal some code or do whatever you like 😎
chemistry conformation conformational-analysis coordination-chemistry crystallography macrocycles macrocycles-conformational-search nsd porphystruct python
Last synced: 05 Apr 2025