schrodinger.application.vsw.vswinput module¶
Class for writing VSW (not general Pipeline) input files.
Copyright Schrodinger, LLC. All rights reserved.
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schrodinger.application.vsw.vswinput.
parse_command_line
()¶ Returns the path to input file, as determined from command line option parser.
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class
schrodinger.application.vsw.vswinput.
VSWWriter
(jp=None)¶ Bases:
object
Use writeInputFile() method
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__init__
(jp=None)¶ Initialize from parameters dictionary.
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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.
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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.
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writePreFilterStage
(input, output, custom_filter_text)¶ Writes the stage that filters by specified LigFilter criteria
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writePrepareStages
(lastoutput, recombine)¶
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writeInputFile
()¶ Writes the VSW input file
Raises a RuntimeError on error.
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