Definition • Extension of smiles for substructure searching as atoms and bonds are special cases of expressions.) . • Atoms and bond expressions are boolean expressions of atoms and bond primitives.) and negation (!) .disjunction(. containing conjunction (& and .

SMARTS Bond Primitives / \ /? \? = # : ~ @ single bond (aliphatic) directional bond "up"1 directional bond "down"1 directional bond "up or unspecified" directional bond "down or unspecified" double bond triple bond aromatic bond any bond (wildcard) any ring bond1 .

SMARTS Atom Primitives * a A D<n> H<n> h<n> R<n> r<n> v<n> X<n> .<n> +<n> #n @ @@ <n> wildcard any atom • Recursive SMARTS aromatic aromatic $(SMARTS) : match first atom of aliphatic aliphatic SMARTS pattern degree total-H-count implicit-H-count ring membership ring size in smallest SSSR ring of size valence total bond order <n> connectivity negative charge positive charge atomic number chirality chirality clockwise atomic mass .

or(x.z))=or(and(x.BOOLEAN ALGEBRA and(x.z)) or(x.y).y)) = or(not(x).and (y.z)) not(and(x.y).z)) = and(and (x.z))=and(or(x.true)= x not(not(x)) = x .and(y.y) = and(y.false) = false and(x.or(y.not(y)) and(x.x) and(x.z) and(x.and(x.y).x) = x and(x.

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