schrodinger.pipeline.stages.convert module

Stage for converting structure files from one format to another.

Copyright Schrodinger, LLC. All rights reserved.

class schrodinger.pipeline.stages.convert.ConvertStage(*args, **kwargs)

Bases: schrodinger.pipeline.stage.Stage

Stage for converting structure files from one format to another Each file is converted using Schrodingers specific conversion utility and the number of files is not changed.

Input file format is determined from the extension of each file.

Supported conversions:

smiles <-> maestro smilescsv <-> maestro sd <-> maestro

Files with unrecognized extensions are treated as SD (Ev:62575)

operate()

Combine all the input files from all input sets into one set, optionally labelling each structure according to the set from which it originated. Raises a RuntimeError if there is a problem reading an input file or writing an output file.