Daylight Contributed Software and Databases

Daylight contributed software, typically referred to as "Contrib", is a collection of freely-distributed open source programming wrappers, source code and data. The software listed below is available only via download from the daylight web site. There is additional software included in the Daylight software release under $DY_ROOT/contrib/src. There is no overlap between the two Contrib distribution sources. If you make useful changes to contrib code, or if you have a toolkit program or database which you think might be useful to the Daylight user community, please feel free to send them to

Unless otherwise noted, all source code referenced below is public domain, and may be freely distributed, modified, and used for any purpose. IT COMES WITH ABSOLUTELY NO WARRANTY OF ANY KIND.

Toolkit Wrappers and Example Programs Applications and Programs
  • AutoShim (David Sullivan and Eric Martin)
      Methods for training docking rescoring functions against activity data
  • Catserv (Geoff Dreyer)
      TDT client/server system in Perl
  • Clusterview (Pam Bremer)
      View output of the Daylight Cluster Package
  • count_smarts.tar.gz (Uli Fechner)
      Calculate a SMARTS descriptor, e.g., the Ghose & Crippen descriptor
  • convert.tar.gz
      Data and structure conversion utilities
  • Fixarom (Brian Karlak)
      Modify aromatic systems to satisfy Daylight SMILES requirements
  • Gadd (Jeremy Yang)
      Evolve virtual libraries from fragments with reaction transforms
  • GoForth (Jeremy Yang)
      Evolve virtual libraries with reaction transforms
  • Molalign (T. J. O'Donnel)
      Use SMARTS to align mol files to common substructures
  • retroflux.tar.gz (Uli Fechner)
      RetroFlux implements the retro-synthesis of compounds with a set
      of reactions, e.g., the RECAP reactions
  • smi_to_2d.tar.gz (T. J. O'Donnel)
      Produce 2D TDT coordinates aligned to a target SMILES structure.
  • Stigmata (Norah MacCuish)
      Characterize the commonalities among groups of structures
      on an atom by atom basis
  • thor.tar.gz
      THOR example programs
  • TPSA (Peter Ertl)
      Calculation of polar surface area.
  • transform.tar.gz
      Molecule (SMILES) transformations via rules
  • widgets.tar.gz
      Widget toolkit programs
      Depict toolkit demo material for Windows
  • National Cancer Institute 2000 (NCI, Bernd Rohde, Jeremy Yang)
      NCI00: 186k structures with screening data
  • Sigma Database (John Bradshaw)
      The substituent constant data, π, that came from Pomona College on microfiche
  • SMARTS Database (John Bradshaw)
      TDT database containing name-rooted SMARTS