Package schrodinger :: Package test :: Package stu :: Package outcomes :: Package custom :: Module asl_count
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Module asl_count

Functions [hide private]
 
asl_count(asl, expression, fn, ct_index=-1)
Return False if the # of atoms doesn't match the expression given
Variables [hide private]
  __package__ = 'schrodinger.test.stu.outcomes.custom'
Function Details [hide private]

asl_count(asl, expression, fn, ct_index=-1)

 

Return False if the # of atoms doesn't match the expression given

Parameters:
  • asl (string) - asl expression
  • expression (string) - expression for how the count should compare (e.g. '>=5')
  • fn (string) - maestro filename
  • ct_index (str, int, or float (converted to int) Example: custom.asl_count.asl_count("water and atom.ele O", "==0", "mol.mae")) - Specific index of ct to be tested, otherwise all will be