Extract random molecule subset

A program that extracts a randomized subset of molecules from a molecule file. The program has two flags, -p, extract a percentage of the database, or -n, extract a specific number from the database. If neither flag is set then the whole database will be randomized.

Example

prompt> randomsample.py -n 1000 dbase.oeb.gz output.oeb.gz
prompt> randomsample.py -p 10 -i dbase.oeb.gz -o output.oeb.gz

Code

Download code

randomsample.py

See also

• OEMolBase.Compress method

• OEMolBase.UnCompress method

• Manipulating Large Molecule Files recipe in Python cookbook.