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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 num…
maryamnhd/Cage-Isomers
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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 num…
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