Interoperability and Standards

From Chemical Informatics and Cyberinfrastructure Collaboratory

Subgroup Members

David Wild, Dan Zaharevitz

Kinds of information and primary formats

• Tables
  • VOTables
  • Some Local VOTables Work: VOTables Blog
• 2D Chemical Structures
  • SMILES - See Daylight SMILES page
  • SD Files - See MDL file formats (PDF)
  • CML - See Sourceforge page and original CML page
  • InChI - See official page and inchi.info
• 3D Chemical Structures
  • PDB - See PDB file format page
  • MOL2 - See Tripos MOL2 format page
  • SD Files - See MDL file formats (PDF)
• Protein Structures
  • PDB - See PDB file format page
  • MOL2 - See Tripos MOL2 format page