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Conversion & Optimization of Molecular Database Queries
SMACK [1] efficiently converts substructure and reaction queries expressed in MDL file format to SMARTS strings. SMACK subsequently optimizes each resulting query for pattern-matching performance. Typical transformations simplify redundant atom and bond expressions and reorder atoms for faster matching against medicinal/organic chemistry databases [2].
Features
- Reads queries in MDL file formats - Mol, RG, Rxn - from programs such as MDL's ISIS/Draw or CambridgeSoft's ChemDraw [3]
- Reads and writes SMARTS and SMIRKS queries for instance for Daylight's DayCart or Merlin database systems [4]
- Converts queries from MDL to SMARTS
- Optimizes queries for database searching [2]
- Optimizes a SMARTS query for output in the same format
- Support for Linux, Windows, Mac OS X and many flavors of Unix in both 32 and 64 bit.
[1] Because after something is SMACKed, it SMARTS.
[2] "1st-Class SMARTS Patterns", Roger Sayle, Daylight EuroMUG 97, Verona, Italy, October 1997.
[3] MDL CTFile formats
[4] Daylight SMARTS and SMIRKS
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