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Substructures and Paths
Supporting molecular objects and the SMILESTM language

The SMILESTM Toolkit is a chemical information programming library that supports a number of utility objects (streams, sequences, paths, substructs). It used the most current SMILESTM language providing full support for organic, inorganic, isotopic, and general (not limited to tetrahedral) chiral specifications, including partially specified chirality.

Objects supported by this Toolkit include:
  • Atom - object representing an atom in a molecule
  • Bond - object representing a bond in a molecule
  • Cycle - object representing a ring in a molecule
  • Integer - object representing an integer
  • Molecule - object representing a molecule
  • Real - object representing a real (floating-point) number
  • Sequence - object holding other objects in a particular order
  • Stream - object used to enumerate constituents of another object
  • String - object representing a string
  • Substruct - object representing a substructure
This Toolkit can be used to:
  • Molecular analysis and manipulation
  • Parsing of SMILESTM
  • Generation of unique SMILESTM and unique isomeric SMILESTM
  • SSSR (Smallest Set of Smallest Rings) analysis
  • Generic functionality (objects, error handling)
  • Prerequisite for all other toolkits