schrodinger.test.stu.outcomes.custom.asl_count module

schrodinger.test.stu.outcomes.custom.asl_count.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