bool OEShapeDatabasePrep(string filein, string fileout, unsigned int cfftype = OEShape::OEColorFFType::OEDefault))
Prepares molecules stored in a
to improve the performance of loading the molecules into an
OEShapeDatabase object. This is a multi-threaded
implementation of the shapedatabaseprep
example that takes the input
OEB filename as the first argument
and the output
OEB filename as the second argument. An optional argument to
specify the color force field type can be passed in. The default color force
field is Implicit Mills Dean.
Using this function to prep a database will result in as much as 10-fold
performance improvement of
OEShapeDatabase.Open. OEShapeDatabasePrep does the
Sets the energy of each conformer to
0.0to avoid writing it to
Suppresses hydrogens and reorders reference conformers for compression.
Pre-calculates color atoms.
Pre-calculates self-color and self-shape terms for all conformers.
This function is non-deterministic so molecules will not appear in the same order as the input file.
This function should not be used to prepare a database intended to be
used with a