schrodinger.application.jaguar.jaguar_diff module

Classes for parsing Jaguar output files and accessing output properties programmatically.

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class schrodinger.application.jaguar.jaguar_diff.CaseInsensitiveString

Bases: str

A class that behaves like a regular string except that comparisons are done on a case insensitive basis.

schrodinger.application.jaguar.jaguar_diff.compare_angle(a, b, precision)

Compare two angles to the specified precision, taking into account modulo 360 being equivalent. We also don’t care about the sign.

:rtype = int :return = { 0 if angles considered equivalent

{ 1 if angles considered different

schrodinger.application.jaguar.jaguar_diff.compare_float(a, b, precision)

Compare two floats to the specified precision.