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SMILES arbitrary target specification
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<p>SMILES arbitrary target specification (SMARTS) is a language for specifying substructural patterns in <a href="/facts/Molecule/N9ljSfFq">molecules</a>. The SMARTS <a href="/facts/Line_notation/sTqbIFmj">line notation</a> is expressive and allows extremely precise and transparent substructural specification and atom typing. </p><p>SMARTS is related to the <a href="/facts/SMILES/NUzV73WA">SMILES</a> line notation that is used to encode molecular structures and like SMILES was originally developed by David Weininger and colleagues at The Pomona College Medicinal Chemistry Project (MedChem). A SMARTS software search engine named GENIE was used as an additional user-specified search filter in the MedChem database searching tool MERLIN. GENIE was also used in the MedChem interpreted language GCL (GENIE Control Language), where input was a list of structures. In GCL, a SMARTS specification was used as an expression that could be used in control flow statements. For example "for (SMARTS) {...}" would loop over each substructure (of the currently examined structure) that matched a SMARTS specification. Additional SMARTS development was made at Daylight Chemical Information Systems, Inc, which is a private company that was spun out of the software side of MedChem. </p><p>The most comprehensive descriptions of the SMARTS language can be found in Daylight's SMARTS theory manual, tutorial and examples. <a href="/facts/OpenEye_Scientific_Software/ld87jLSX">OpenEye Scientific Software</a> has developed their own version of SMARTS which differs from the original Daylight version in how the R descriptor (see cyclicity below) is defined. </p>