Data Sites

• Structural Databases
  • Cambridge Crystallographic Data Centre (CCDC)
    • Cambridge Structural Database (CSD) System -- database of small molecule crystal structures
  • Enhanced NCI Database US mirror
  • Nucleic Acid Structural Database (NDB)
  • NCI DIS 3D Database -- A collection of 3D structures for over 400,000 drugs.
  • NCI Drug Information System 3D Database
  • Protein Data Bank (PDB) (formerly, the Brookhaven Protein Database)
  • Structural Classification of Proteins (SCOP)-- intro and database
  
  
• Other Chemical Databases
  • ChemWeb Databases
  • IUPAC Recommendations and Database
    • IUPAC Glossary of Organic Class Names
  • IUPHAR Databases:
    • G Protein-Coupled Receptors
    • Voltage-Gated and Ligand-Gated Ion Channels
  • Molecular Monte Carlo -- links to hypertext tutorials, software repositories, etc. on Monte Carlo methods
  • NIST Standard Reference Databases
    • NIST WebBook
    • NIST Physical Reference Data
    • NIST Physical Constants, Units, Uncertainty
  • QSAR World Datasets
  • X-Ray WWW Server -- COREX Database (atomic/molecular core edge excitation oscillator strengths), Henke scattering factors, emission lines, etc.
  
  
• Bibliographies, Databases and Guides to Documents and Software
  • Chemical Physics Preprint Database
  • NIST Guide to Mathematical Software (GAMS)
  • U.S. Government Printing Office (GPO)
  
  
• Relevant Software Repositories, ...
  • GNU Project and the Free Software Foundation (FSF)
  • GNU Compiler Collection (GCC) -- C, C++, Objective C, Chill, Fortran, Java
  • Quantum Chemistry Program Exchange (QCPE)
  
  
• Scientific Visualization
  • Hyperactive Molecules Using Chemical MIME
  • VRML Archives
  
  
• Miscellaneous
  • Periodic Table -- from ChemiCool.com site
  • Unit Conversions -- web form for converting units