Since 150 years, the standard representation of molecules in the chemical society is the structure diagram. For chemical patterns however, there exist only regular expression-like languages like SMARTS1. Optimized for computational processing, these languages are barely human-readable. Chemical patterns are used in chemoinformatic applications, where they function for example as filters for unwanted functional groups or templates for possibly active compounds. Therefore, the design of patterns requires sophisticated input from scientists and consequently a usable interface to the often cryptic pattern languages is essential. With the SMARTSviewer we propose a visualization concept similar to structure diagrams for chemical patterns along with an editor which allows creating patterns interactively. Step by step, a pattern can be created graphically from the atom skeleton to a property-decorated complex pattern. Consequently, the users do not have to concern themselves with the language concept of linear chemical pattern languages any more.[1] James, C. A., Weininger D., Daylight Theory Manual. Daylight Chemical Information Systems, Inc. of Aliso Viejo, CA, available at www.daylight.com

Simplifying the design and interpretation of chemical patterns: A visual approach

243rd National Meeting (2012)

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