OpenBabel extension function

The column structure.id is a unique integer relating the structure, sdf and property tables. The sdf.molfile column contains the molfile for each structure as defined by the vendor. The structure.name and structure.cansmiles columns contain the name and canonical smiles parsed and computed from the molfile. The structure.coord column will contain an array of atomic coordinates. The structure, atom column will contain an array of atom numbers from the file in canonical order to correspond to the atom order in the canonical SMILES. The OpenBabel/plpythonu extension functions molfile mol and molfile properties will be used to parse the vendor SDF molfiles and populate these tables. The molfile column of the sdf table is first populated from the SDF file, using the following perl script. 

There is an open-source extension of PostgreSQL called pgchem.7 It uses C functions and OpenBabel. It implements some of the core functions described in Chapter 7. The names of the functions are not the same as the names used here. Using pgchem, it should be possible to perform most of the operations represented by the core functions described in this book. 

---