ShapeDatabasePrep

Prepares an OEB file for faster load performance (~10x) into ShapeDatabaseServer.py. The script will fail if attempting to store as .oeb.gz, not .oeb. A corresponding .oeb.idx index file will be created that will also improve load performance. The disk space lost due to not using gzip compression is offset by removing unnecessary information from the OEB file as well as the newer PRE-compressed OEB format.

The maximum number of conformers per molecule can also be reduced at the same time by specifying the -maxConfs argument. The default maximum number of conformers is set to 10.

By default, the coordinates are stored in half floating point precision to save space. To store in full floating point precision run with the --storeFloat flag.

Warning

The PRE-compress OEB format may not be readable by older OpenEye products built on versions of OEChem prior to OEChem 2.0.2 (2014.Oct).

Code