Learn More
Program Object
Daylight Toolkit
C-language interface for SMILESTM, SMARTS®, and SMIRKS®

The Daylight Toolkit is a programming library that provides all functions needed for chemical information processing and substructure pattern searching along with fingerprinting and similarity capabilities. Molecules and molecular constituents (atoms, bonds, cycles) are treated as abstract objects and are operated on by polymorphic functions (e.g., create, copy, modify, enumerate, and destroy). Reactions and reaction transforms are fully integrated. In addition, the Toolkit provides support for 2D and 3D graphical representation of molecules.

The Daylight Toolkit is written to be system- and language-independent, and makes full use of dynamic memory allocation. Users can write code in C or Fortran, linking directly to the toolkit libraries, or they can write Java or C++ code using the Daylight Wrappers to link to the toolkit libraries.

The Daylight Toolkit combines the following individual tools into a single package:
   SMILESTM, SMARTS®, Reaction, Depict, Fingerprint and Program Object.

The Toolkit can be used to:
  • Conduct molecular and reaction atom map analyses
  • Generate unique SMILESTM and unique isomeric SMILESTM
  • Analyze Smallest Set of Smallest Rings
  • Conduct SMARTS® subgraph pattern matching
  • Extend SMARTS® with vector bindings and arbitrary pathsets
  • Parse/write reaction SMILESTM
  • Parse SMIRKS® to reaction transforms
  • Perform reaction transforms
  • Analyze and manipulate 2D and 3D data
  • Link with drawing library (not included) to render structures
  • Create new fingerprints using similarity functions such as Tanimoto and Tversky
  • Specify size and folding parameters for a fingerprint
  • Manipulate fingerprints in a bitwise fashion
  • Create new similarity metrics with mathematical expressions
  • Create mixture fingerprints for large libraries
  • Access external programs efficiently and parallelize for increased performance