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

Copyright Schrodinger LLC, All Rights Reserved.

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)