schrodinger.application.vsw.vswinput module

Class for writing VSW (not general Pipeline) input files.

Copyright Schrodinger, LLC. All rights reserved.


Returns the path to input file, as determined from command line option parser.

class schrodinger.application.vsw.vswinput.VSWWriter(jp=None)

Bases: object

Use writeInputFile() method


Initialize from parameters dictionary.

writeDockingStage(mode, receptor, input, output, outtype, gencodes_out_set=None, frags=False, recombine=True, unique_field=None, multiple_confs=False)

Writes stage that describes how the docking will be executed.

writeGenConfsStage(receptor_suffix, input, output)

Writes stages that generate MMFFs and OPLS conformers from the input, combine them with the input, and put into output.

writePreFilterStage(input, output, custom_filter_text)

Writes the stage that filters by specified LigFilter criteria

writePrepareStages(lastoutput, recombine)

Writes the VSW input file

Raises a RuntimeError on error.