Appendix C. Molecule Formats

Table of Contents

Serialized OBMol
CML
Fingerprints
FP2
FP3
FP4
InChI
Sybyl Mol2
MDL Molfile
V2000
V3000
PDB
SMILES
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.

Serialized OBMol

The serialized OBMol format is a bitstring 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.