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As implemented in the OpenBabel toolkit, finding matches of a particular substructure in a particular molecule is a four step process that involves creating an instance of OBSmartsPattern, initialising it with a SMARTS pattern, searching for a match, and finally retrieving the result: obsmarts = openbabel.OBSmartsPattern.OBSmartsPattern
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com