Importance

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Abstract

Systems and methods in support of improved molecule screening may assign a key string to each atom of a molecule; and generates for each atom of the molecule, a K-mer sequence, wherein a K-mer sequence comprises an ordered sequence of respective assigned key strings of a defined number of neighboring atoms to a given atom; a molecule K-mer-set comprises all K-mer sequences associated with a particular molecule; and a total K-mer-set comprises all generated K-mer sequences of all the molecule K-mer-sets; identifies a first seed group of K-mer sequences being from the total K-mer-set; generates a molecule index for one or more molecules in the set of molecules based on a particular commonality of a given molecule K-mer-set with the first seed group of K-mer sequences relative to a first predefined threshold; and clusters into a potential cluster, all molecules in the set of molecules having the same molecule index.

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First Claim