Chemical Descriptors Library: Vision

CDL's generic nature gives a powerful programming interface to the user interested in writing chemical information applications.
Parameterized molecular properties, property accessors and iterators offer full flexibility to the user.
The availability of graph and cheminformatics algorithms, and the simplistic nature of CDL design, helps the user to quickly develop new cheminformatic functionalities.

At present, CDL provides the following functionalities :

  1. Support for SMILES and MDL's Mol (SDF) molecular formats
  2. Fingerprints
  3. Fast substructure search
  4. Smarts
  5. Maximum common edge subgraph (Maximum overlaping set)
  6. Topological pharmacophores
  7. Smiles canonization
  8. Reduced molecule concept
  9. Fragmentation algorithms
  10. Partial charges calculation
  11. Comprehensive hydrogen handling
  12. Chemical Algebra for molecular transformations
  13. A variety of molecular descriptors
  14. Clustering algorithms, similarity measures

Copyright © Vladimir Sykora & Cyprotex Ltd 2006