Skip to main content

De Novo MOF/COF Topology Prediction

The tool allows you to detect the topology of an unknown reticular framework by providing node and linkers as xyz files.  To do so the code calculates the symmetry group associated to each fragment and after some calculations it provides a ranked list with the most likely topologies.
A manual with example is provided at: https://rationaldesign.pythonanywhere.com/manual
Developer: Andrea Darù