A Language for Describing Molecular Patterns
Substructure searching, the process of finding a particular pattern (subgraph) in a molecule (graph), is one of the most important tasks for computers in chemistry. It is used in virtually every application that employs a digital representation of a molecule, including depiction (to highlight a particular functional group), drug design (searching a database for similar structures and activity), analytical chemistry (looking for previously-characterized structures and comparing their data to that of an unknown), and a host of other problems.
Daylight Theory: SMARTS - A Language for Describing Molecular Patterns 4. SMARTS - A Language for Describing Molecular Patterns Substructure searching , the process of finding a particular pattern (subgraph) in a molecule (graph), is one of the most important tasks for computers in chemistry. It is used in virtually every application that employs a digital representation of a molecule, including depiction (to highlight a particular functional group), drug design (searching a database for similar structures and activity), analytical chemistry (looking for previously-characterized structures and
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