SMILES, structural graphics

The compact textual coding requires no graphical input and additionally permits a fast transmission. These are important advantages of using SMILES in chemical applications via the Internet and in online services. SMILES is also used for the input of structures in the Daylight Toolkit [22]. 

The TcIcSpcc system offens two ways of reading in a query structure. The structure can be input cither directly as a SMILES string (cf. Section 2,3.3) or via a molecule editor which converts the graphical input into the SMILES string. Figure 10.2-10 gives the input form of TeleSpec. 

The structure of a compound including its stereochemistry can be specified with the graphical molecule editor J M E which converts it into a stereochemically unique SMILES string as search item. Figure 10.3-24a shows how I-glutamatc can be input as query,... 

Weininger D (1990) SMILES. 3. DEPICT. Graphical depiction of chemical structures. J. Chem. Inf. Comput. Sci. 30 237-243. 

Free patent information is provided by the website http //www.freepatentsonline.com/, covering U.S., EP, and PCT patents/applications and Japanese patent abstracts. In addition to the usual text-based searches in various search fields, this site also enables graphically input chemical structure searches to be performed on over 9 million compounds (including prophetic compounds) using exact structure, substructure, or chemical similarity searches. Chemistry searches using SMILES strings or chemical names are also possible. Full patent documents may be viewed in text or PDF format. 

Weininger, D. (1990). SMILES. 3. DEPICT Graphical Depiction of Chemical Structures. J.Chem. Inf Comput.Sci.,30,273-283. 

D. Weininger, J. Chem. Inf Comput. Sci., 30, 237 (1990). SMILES. 3. Depict. Graphical Depiction of Chemical Structures. (For several years, the DEPICT program has been available for free live usage on the Internet is at http //www.daylight.com.)... 

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