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: object

Use 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.