schrodinger.livedesign.cmdline module¶
Runs core suite functionality hooked up to bluebird-chem used in LiveDesign. This command line utility is mainly useful for testing/debugging purposes
For specific help with each task, see: > $SCHRODINGER/run python3 -m schrodinger.livedesign.cmdline <task> -h
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- schrodinger.livedesign.cmdline.to_cxsmiles(mol)¶
- schrodinger.livedesign.cmdline.get_audit_log(in_txt: str, reg_data) dict ¶
Build an audit log for the input/output Mols, which takes advantage of a global list of modifications performed during preprocessing.
- schrodinger.livedesign.cmdline.registration_preprocessor(args)¶
Function to run preprocessor directly from the command line.
- schrodinger.livedesign.cmdline.substructure_search_service(args)¶
Function to mime Substructure Search Service directly from the command line.
- schrodinger.livedesign.cmdline.write_image(reg_data, imagedir)¶
- schrodinger.livedesign.cmdline.entity_registration(args)¶
Function to run GE Registration directly from the command line.
- schrodinger.livedesign.cmdline.main(argv=None)¶