schrodinger.comparison.results module

class schrodinger.comparison.results.Result(st0, e, x, lattice_params)

Bases: tuple

__contains__(key, /)

Return key in self.


Return len(self).

count(value, /)

Return number of occurrences of value.


Alias for field number 1

index(value, start=0, stop=9223372036854775807, /)

Return first index of value.

Raises ValueError if the value is not present.


Alias for field number 3


Alias for field number 0


Alias for field number 2

class schrodinger.comparison.results.ResultSet(window: float, is_close: Callable, bin_size: float = 20)

Bases: object

This class maintains unique data of Result with respect to is_close within an energy window measured from the lowest energy Result.

To get the results, access data.

The results are subject to 1) energy windowing 2) de-duplication using is_close

__init__(window: float, is_close: Callable, bin_size: float = 20)
  • window – Result whose energy is outside the energy window is not accessible

  • is_close – it takes two Result objects as input and returns True if they are redundant.

  • bin_size – only Result objects whose energies are within bin_size will be compared by is_close

add(new_res: schrodinger.comparison.results.Result) bool

Attempt to add new result and return True if succeeded. A new result is added if it differs from all existing results in terms of the is_close function.

update(*other_sets: schrodinger.comparison.results.ResultSet)

other_sets – other ResultSet to be merged in

get_cutoff() float

Return energy cutoff

Any Result whose energy is higher than cutoff is discarded

property data: List[schrodinger.comparison.results.Result]

Return unique Results whose energies are less than the cutoff