Appendix E. Molecule Formats

Table of Contents

E.1. Serialized OBMol
E.2. CML
E.3. Fingerprints
E.3.1. FP2
E.3.2. FP3
E.3.3. FP4
E.4. InChI
E.5. Sybyl Mol2
E.6. MDL Molfile
E.6.1. V2000
E.6.2. V3000
E.7. PDB
E.8. SMILES
E.8.1. Canonical SMILES

The Molecule Formats appendix describes the file formats supported by the Mychem software. Further informations about chemical file formats are available on Wikipedia.

E.1. Serialized OBMol

The serialized OBMol format is a bit string obtained by serializing an OBMol object. This type of string stores most of the data contained in a OBMol object, with exception to 2D and 3D coordinates. The binary structure of this string is described on the ChemiSQL Website.