Molecule Formats

Molecule formats are able to store only chemically relevant information of the molecule.

• CML

  • CML Export Options

• MDL MOL files

  • MDL MOLfiles, RGfiles, SDfiles, Rxnfiles, RDfiles formats

  • Chemaxon specific information in MDL MOL files

  • MOL file compression

  • MDL MOL Import and Export Options

  • Default valence of metal atoms

• Daylight SMILES related formats

  • SMILES

  • SMARTS

  • SMILES and SMARTS import and export options

• Chemaxon SMILES extensions

  • Chemaxon Extended SMILES and SMARTS - CXSMILES and CXSMARTS

  • CXSMILES and CXSMARTS import and export options

  • Chemaxon SMILES Abbreviated Group

• IUPAC InChI, InChIKey, RInChI and RInChIKey

  • InChi and InChiKey export options

• Name

• Sequences - peptide, DNA, RNA

  • Peptide import and export options

• FASTA file format

  • FASTA import options

• Protein Data Bank (PDB) file format

  • Standard PDB residues

  • PDB import and export options

• Tripos SYBYL MOL and MOL2 formats

  • Tripos Mol2 format

  • Tripos SYBYL MOL format

• XYZ format

  • XYZ import and export options

• Gaussian related file formats

  • Gaussian Cube format

  • Gaussian Cube import and export options

  • Gaussian input-output format

• Markush DARC format - VMN

  • VMN peptide import option

• CSV