File formats


  • Link - Tutorial for SMILES, SMARTS and chemistry toolkit - SMILES format (Chemistry) - Training
  • PDBest - PDBest is a freely available platform for manipulating, filtering and normalizing biomolecules in Protein Data Bank (PDB) and mmCIF structure files - standalone
  • CVSP - Chemistry Validation and Standardization Platform provides a service to users that would like to validate and standardize their chemical structure records - online
  • UniChem - The tool efficiently produces cross-references between chemical structure identifiers from different databases. Chemistry Validation and Standardization - online
  • Moleditor - Change the format of your compound online - online
  • Link - Mol2 - file format - training
  • Link - PDB file - file format - training
  • Link - SDF file - file format - training
  • Match - The MATCH web server allows one to submit a molecule to generate both the topology and parameter file for a given small molecule. Molecule file formats: pdb, sdf, mol, mol2 are all accepted - online
  • MMFF - MMFF validation suite - Simulation
  • IUPAC - IUPAC International Chemical Identifier project - Chemistry
  • Link - Information about different chemical structure file formats including SDF. (Dalby et al. J. Chem. Inf. Comput. Sci, 32, 244-255, 1992) - Chemistry
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© Bruno Villoutreix. A first version of this Website was launched in 2006. Thank to Natacha Oliveira