schrodinger.structutils.shuffle module

exception schrodinger.structutils.shuffle.ShuffleException

Bases: Exception

__init__

Initialize self. See help(type(self)) for accurate signature.

args

with_traceback()

Exception.with_traceback(tb) – set self.__traceback__ to tb and return self.

schrodinger.structutils.shuffle.shuffle_structs(input_file, output_file, max_structs=-1)

Structures in input_file are shuffled and outputed to the output file

Parameters:

• input_file (str) – input filename
• output_file (str) – output filename
• max_structs (int) – max. number of structures to write (negative means all)

class schrodinger.structutils.shuffle.Shuffler

Bases: object

__init__()

Initialize self. See help(type(self)) for accurate signature.

db_file

insertStructuresIntoDB(input_file)

finalize()

dumpShuffledStructures(outfile, max_structs=-1)

Parameters:

• outfile (str) – output filename
• max_structs (int) – max. number to write (negative means all)