schrodinger.test.stu.outcomes.smarts_check module

schrodinger.test.stu.outcomes.smarts_check.assert_ct_smarts(ct: schrodinger.structure._structure.Structure, asl: str, desired_smarts: str, title: str)

Assert that SMARTS pattern matches the ASL substructure.

Parameters

• ct – Structure to perform matches on

• asl – Pattern to do a substructure extraction.

• desired_smarts – SMARTS pattern

• title – title of Structure for error reporting

Raises

AssertionError – On SMARTS mismatch.

schrodinger.test.stu.outcomes.smarts_check.smarts_check(asl, smarts, *fns)

Return a failure if ANY frame in the filename does not have any atoms that match the asl expression OR if the atoms that match the asl expression do not also match the smarts pattern.

Parameters

• asl – An asl expression for a region

• smarts – A smarts expression

• fns – Filenames of any maestro structure files

Command line usage:

$SCHRODINGER/run smarts_check.py <asl> <smarts> <filename(s)>