schrodinger.application.bioluminate.patch_utils.pre_analyze module¶
- Run pre-analysis on the specified structure. Invoked as:
- pre_analyze.py <basename>
The structure will be read from <basename>.maegz and the ASL to use for the surface will be read from <basename>.txt. Output will be written to <basename>.vis and <basename>.pkl.
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schrodinger.application.bioluminate.patch_utils.pre_analyze.
get_job_spec_from_args
(argv)¶ Return a JobSpecification necessary to run this script via launchapi.
If this function is present in a script, it allows the script to run under job control via the -HOST flag on either localhost or remote host. The script will run locally without jobcontrol if -HOST is not used.
Parameters: argv (list) – The list of command line arguments including the script name at [0], similar to that returned by sys.argv
Return type: schrodinger.job.launchapi.JobSpecification Returns: The JobSpecification for this job
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schrodinger.application.bioluminate.patch_utils.pre_analyze.
pre_analyze
()¶