ShapeDatabasePrep

Prepares an OEB file for faster load performance (~10x) into ShapeDatabaseServer.py. It is recommended to store the resulting OEB as .oeb, not .oeb.gz for faster load performance. A corresponding .oeb.idx index file will also be created that will also improve load performance. The disk space loss 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 third max_confs argument.

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

prompt> shapedatabaseprep <database.oeb> <prepped_database.oeb> [max_confs]

Download code

shapedatabaseprep.cpp