OEChem - C++ Theory Manual Version 1.3.1

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23. Molecular File Formats

In addition to the high-level file readers and writers, OEReadMolecule and OEWriteMolecule that are used by molecule streams, OEChem also provides low-level access to the readers and writers for the major file formats. The following examples show the steps involved in each of the low-level reader calls.

• 23.1 SMILES File Format
  • 23.1.1 OEParseSmiles
  • 23.1.2 OECreateCanSmiString
• 23.2 MDL File Format (SD and Mol)
  • 23.2.1 OEReadMDLFile
  • 23.2.2 OEWriteMDLFile
• 23.3 Sybyl Mol2 File Format
  • 23.3.1 OEReadMol2File
  • 23.3.2 OEWriteMol2File
• 23.4 PDB File Format
  • 23.4.1 OEReadPDBFile
  • 23.4.2 OEWritePDBFile
• 23.5 MacroModel File Format
  • 23.5.1 OEReadMacroModelFile
  • 23.5.2 OEWriteMacroModelFile
• 23.6 XYZ File Format
  • 23.6.1 OEReadXYZFile
  • 23.6.2 OEWriteXYZFile
• 23.7 FASTA Sequence File Format
  • 23.7.1 OEReadFASTAFile
  • 23.7.2 OEWriteFASTAFile

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				OEChem - C++ Theory Manual Version 1.3.1

Previous: 22.9 Predicates as a Up: OEChem - C++ Theory Next: 23.1 SMILES File Format

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Documentation released on July 30, 2004.