maryamnhd/CageIsomers

Molecular framework structure could be described as a collection of discrete cage/pore shapes. Functionalisation to the structure creates a huge number of possible isomers. This code enumerates and identify all possible unique arrangement of functional groups in the 14 most common pore shapes created by ditopic (2-connected) linkers with the number of functionalisation is one functional group per linker.

Language: Python - Size: 92.8 KB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0