Package schrodinger :: Package test :: Package stu :: Package outcomes :: Module smarts_check'

Module smarts_check'

Functions

assert_ct_smarts(ct, asl, desired_smarts, title)

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.

Variables

[hide private]

__package__ = 'schrodinger.test.stu.outcomes'

Function Details

[hide private]

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.

@param asl: An asl expression for a region
@param smarts: A smarts expression
@param fns: Filenames of any maestro structure files

Command line usage:
    $SCHRODINGER/run smarts_check.py <asl> <smarts> <filename(s)>