Daylight Summer School 2002, June 5-7, Santa Fe, NM

SMIRKS Intro

Transforms

A transform is a generic reaction defined by a SMIRKS. SMIRKS is an extension of SMILES and SMARTS which meets the requirements of reaction expressions: The toolkit can apply a transform to a set of reactants to generate zero or more specific reactions and products.

Summary of SMIRKS Rules:

Examples

  1. Nitro group conversion

    [*:1][N:2](=[O:3])=[O:4] >> [*:1][N+:2](=[O:3])[O-:4]

  2. Enumeration of a combinatorial library - aminothiazole transformation

    [N:1][C:2](=[S:3])[NH2:4]([H])[H].[Cl,Br:5][C:6]([H:100])[C:7]=O >> [s:3]1[c:2]([N:1])[n:4][c:7][c:6]1.[Cl,Br:5][H:100]


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