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11/05/2021
SPECTRe: Substructure Processing, Enumeration, and Comparison Tool Resource: An efficient tool to encode all substructures of molecules represented in SMILES
Functional groups and moieties are chemical descriptors of biomolecules ...
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05/06/2021
Similarity Downselection: A Python implementation of a heuristic search algorithm for finding the set of the n most dissimilar items with an application in conformer sampling
Finding the set of the n items most dissimilar from each other out of a ...
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11/29/2017
