Daylight/Oracle Chemistry Cartridge
Finally a Chemical Database

Alberto Gobbi

Novartis Crop Protection

This is a Marketing Presentation


Why do we Need it?

Data Modeling: How do we Create Data Models?

_S<SMILES notation, primary identifier in the Daylight system>
_D<The uniquified SMILES notation is the primary key to
 all data in the Daylight Chemical Information System.  
See the Daylight Software Manual for a complete description.>
_M<System, Structure, Lookup, Common>
_S<Indirect reference for keyword data, used in Spresi datatypes JA and PAT>
_C<Spresi datatype>
_V<Ave molecular weight>
_B<Ave MW>
_S<Average molecular weight using isotope distribution in nature>
_D<Average molecular weight using isotope distribution in nature>
_M<System, Medchem, Measured>

comment This is the Hview for the NCI-3D 94.1 database with MODEL over MOL.
comment 11/16/94

   tree mol
      device maccsdb
      database nci3d:
      tname mol
      rename mol>(molclass) to <hide>
      rename mol>(molskeys) to <hide>
      rename mol>(molname) to <hide>
      tinfo key molregno

   tree model basedon mol
      tname model
      rename model>(molregno) to (2d_regno)
      rename model>(modelname) to <hide>
      tinfo fieldtype source model.source flatten text
      tinfo key modelregno

   link model model>(molregno) over mol (molregno)

Data Modeling: How is your Data Model?

Data Modeling: A Relational Model

Why? For Data Modeling!

Application Development: A 100% Daylight Database Example

  • Easy Full Structure Search.
  • No enforcement of relationships in the database.
  • No consistency check in the database.
  • Complicated navigation through the data hierarchy.
  • No link to biological data.
  • No transactions.
  • No data aware controls (Java Beans, ActiveX).

Application Development: An Oracle Example.

  • No substructure search.
  • Complicated SMILES canonization.
  • Complicated structure normalization.
  • No tautomer search.
  • No hash lookup.
  • No similarity search.

Why? For Application Development

Why? For Database Management

Our Plans: The Chemical Repository CHEST

What Do we Need? Finally a Chemical Database!



  • Daylight
  • Oracle
  • Novartis