schrodinger.application.jaguar.nmr_interactions module¶

class schrodinger.application.jaguar.nmr_interactions.CouplingStrength(value, names=None, *, module=None, qualname=None, type=None, start=1, boundary=None)¶

Bases: enum.Enum

WEAK = 1¶

SECULAR = 2¶

class schrodinger.application.jaguar.nmr_interactions.Interactions(couplings: List[Tuple[int, int, float, int]], chemical_shifts: numpy.ndarray[Any, numpy.dtype[numpy.float64]], magnet: float, gamma: numpy.ndarray[Any, numpy.dtype[numpy.float64]], inter_cutoff: float, isotopes: List[str])¶

Bases: object

Class encapsulating spin-spin interaction data and methods related to them.

__init__(couplings: List[Tuple[int, int, float, int]], chemical_shifts: numpy.ndarray[Any, numpy.dtype[numpy.float64]], magnet: float, gamma: numpy.ndarray[Any, numpy.dtype[numpy.float64]], inter_cutoff: float, isotopes: List[str])¶

build_coupling_tensors(couplings: List[Tuple[int, int, float, int]], inter_cutoff: float)¶

Given the list of spin-spin couplings (index, index, strength), fill the coupling matrix with strength data. Given this coupling matrix we build the relevant coupling tensors. Finally prune away any below the interaction cutoff threshold.

Fills: self.couplings and self.coupling_matrix.

Parameters

couplings – List of (index, index, strength) couplings.
inter_cutoff – threshold below which interactions should be neglected.