SMILES, MOFid, and MOFkey
What are SMILES strings, a MOFid, and a MOFkey?
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What are SMILES strings, a MOFid, and a MOFkey?
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In prior work by , a pair of methods known as MOFid and MOFkey are described that can be used to assign a unique name for a given MOF. MOFid works by deconstructing a MOF into its node(s), linker(s), and topology. The nodes and linkers are represented as SMILES strings, the topology is determined using , and any catenation is noted. These factors are combined into a single unique "MOFid". The MOFkey is simply a shorter, InChI-based hash of the MOFid. These methods are shown below for HKUST-1 (also known as Cu3(btc)2 and Cu-BTC):
The MOFid code is available with a web-based version available .
The SMILES search on the MOF Explorer is a partial-match of the MOFid. As such, one can query by just the node, just the linker, or even a substructure of the linker. If the user wishes to supply both a node and linker query, they should be provided in the MOFid format (separated by a "." with the node(s) listed before the linker(s)).