schrodinger.application.vsw.vswinput module¶
Class for writing VSW (not general Pipeline) input files.
Copyright Schrodinger, LLC. All rights reserved.
- schrodinger.application.vsw.vswinput.parse_command_line()¶
Returns the path to input file, as determined from command line option parser.
- class schrodinger.application.vsw.vswinput.VSWWriter(jp=None)¶
Bases:
objectUse writeInputFile() method
- __init__(jp=None)¶
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)¶
- writeInputFile()¶
Writes the VSW input file
Raises a RuntimeError on error.