SMARTS pattern

Leatherface allows definition of atom types that can be used to specify more complex SMARTS patterns. This is done in a separate input file and can lead to a more readable specification of substructure. Neutral aliphatic amines can be defined as follows ... 

Table 6.2 SMARTS patterns for chemical features (HBA-F, hydrogen bond acceptor/electrostatic fluorine interaction HBD, hydrogen bond donor PI, positive ionizable Nl, negative ionizable)...

Represented as tolerance spheres, no explicit charges necessary Definition and customization through SMARTS patterns with associated geometry attributes... 

The column named smarts contains the SMiles ARbitrary Target Specification (SMARTS) pattern defining the fragment. The column named... 

Encoding the transformations made use of technology provided by Daylight Chemical Information Systems, Inc. (www.daylight.com). While most medicinal chemists are commonly aware of the SMILES (Simplified Molecular Input line Entry System) code created by Daylight, less familiar is their SMIRKS system for encoding transformations of one SMARTS pattern into another SMARTS pattern. Key to the... 

Analysis of the bit frequencies. Eacli bit s exact substmcture was exported as a SMARTS pattern (before folding) using the built-in fiinction of the standard molecidar fingerprint component of Scitegic Pipeline Pilot (Accelrys Software, Inc.). There were cases wheie a single bit corresponded to more than one substructure often these substructiu es were related. For the fi equency calcidations or even for illustration piuposes (see Supplementary Tables 1 and 2), one of these substructure was cliosen arbitrarily. 

Cholesteric LCs can act as hosts for dyes to produce coloured displays (see section 5.2.2.1 below) " their temperature dependent colour change has found applications in thermochromic inks, °" and as pigments and copy safe colours their selective reflecting capabilities have been applied in colours and filters for reflective displays and projection systems, " reflective polarisers and their electrical field induced switching in displays and smart reflectors, in colour patterning for full-colour recording. ... 

Daylight has extended SMILES rules to accommodate general descriptions of molecular patterns and chemical reactions (13). These SMILES extensions are called SMARTS and SMIRKS. SMARTS is a language for describing molecular patterns while SMIRKS defines rules for chemical reaction transformations. 

Like Molfile, SMILES is a member of a whole family of related formats. The other members are SMARTS (SMiles ARbitrary Target Specification) for description of structural patterns and SMIRKS for description of chemical transformations. Of these, SMILES is by far the most commonly used. 

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