Downloads for Polynator

L. Link, R. Niewa,  J. Appl. Crystallogr. 56 (2023) 1855-1864. doi.org/10.1107/S1600576723008476

• Polynator Python version (zip-file)
• Polynator Windows version (zip-file)
• Manual for Polynator

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.

Improvements to older versions, particularly to 1.6:

• Improvements to vertex assignment algorithm
• New input file format (.mol)
• Better manipulation for creating substructure search prompts
• Changes to element wildcards
• Create new object for vertex assignments
• Made tags only searchable via #
• Changes to the GUI
• Minor changes to models and substructure search template

Bugfixes:

• Display crashes when trying to display fittes molecules with ligands, but without the molecule itself
• Icon not shown in settings windows
• .xyz files with trailing empty lines cannot be parsed
• Psi1-trig. bipyramid (and maybe other pseudopolyhedron models): vertices are not fitted properly
• Maximal_supertetrahedra does not find supertetrahedron[2]
• Display of mixed fits (voronoi vertices and real atoms) shows combined convex hull edges

Improvements to older versions, particularly to 1.5:

• Substructure search now element-sensitive
• Graph-based model fitting (optional)
• Computation of minimal bounding spheres
• Improved user interface
• Fixed several bugs

For inquiries, suggestions and comments please contact polynator@iac.uni-stuttgart.de

D. Stoiber, R. Niewa, Z. Kristallogr. 234 (2019) 201-219.

• PolyDis
• Manual for PolyDis

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.