Files and software for using Polynator 1.5
L. Link, R. Niewa, J. Appl. Crystallogr. 56 (2023) 1855-1864. doi.org/10.1107/S1600576723008476
For inquiries, suggestions and comments please contact polynator@iac.uni-stuttgart.de
Improvements to older versions, particularly to 1.4:
- Improved graph-based search for cages and molecule fragments
- More flexible ways to define bonds and select ligands
- Graph-bases search instructions and relationships between models can be created by the user
- Modifications of the user interface
Polynator is a program that fits model polyhedra to coordination environments by minimizing the squares of vertex deviations. It features a graphical user interface and processes the coordination environments it finds in .cif files with minimal input from the user.
Files for using PolyDis
D. Stoiber, R. Niewa, Z. Kristallogr. 234 (2019) 201-219.
PolyDis is a Microsoft Excel based software that fits model polyhedra by minimizing absolute vertex deviations. It gives the user full control over each coordinate in the coordination environment and fits one polyhedron at a time.
Rainer Niewa
Prof. Dr. rer. nat.Professor