NMR

Completed results expose both chemical shifts and typed J-coupling predictions through result.predicted_couplings.

NMR workflow - predict Nuclear Magnetic Resonance spectra.

NMRPeak `dataclass`

NMRPeak(
    nucleus: int, shift: float, atom_indices: tuple[int, ...]
)

An NMR peak.

NMRCoupling `dataclass`

NMRCoupling(
    nuclei: tuple[int, int],
    atom_pairs: tuple[tuple[int, int], ...],
    bond_distance: int,
    coupling: float,
    uncertainty: float | None,
    conformer_deviation: float | None,
    model: str,
)

Predicted scalar coupling between symmetry-equivalent atom pairs.

Parameters:

Name	Type	Description	Default
`nuclei`	`tuple[int, int]`	atomic numbers of the coupled nuclei.	required
`atom_pairs`	`tuple[tuple[int, int], ...]`	symmetry-equivalent pairs of 0-indexed atom indices.	required
`bond_distance`	`int`	number of bonds separating the nuclei.	required
`coupling`	`float`	predicted coupling constant, in Hz.	required
`uncertainty`	`float \| None`	model uncertainty, in Hz.	required
`conformer_deviation`	`float \| None`	standard deviation across conformers, in Hz.	required
`model`	`str`	model used for the prediction.	required

NMRResult `dataclass`

NMRResult(
    workflow_data: dict[str, Any],
    workflow_type: str,
    workflow_uuid: str,
    complete: bool = True,
)

Bases: WorkflowResult

Result from a Nuclear Magnetic Resonance (NMR) workflow.

chemical_shifts `property`

chemical_shifts: list[float | None]

Per-atom NMR chemical shifts (Boltzmann-weighted ensemble average).

Index corresponds to atom index in the molecule. Returns None for atoms without NMR-active nuclei (e.g., oxygen).

per_conformer_chemical_shifts `property`

per_conformer_chemical_shifts: list[list[float | None]]

Chemical shifts for each conformer before Boltzmann averaging.

Outer list is per-conformer, inner list is per-atom.

boltzmann_weights `property`

boltzmann_weights: list[float]

Boltzmann weights for each conformer (sum to 1.0).

conformer_uuids `property`

conformer_uuids: list[str]

UUIDs of the conformer calculations.

predicted_peaks `property`

predicted_peaks: dict[int, list[NMRPeak]]

Predicted NMR peaks grouped by nucleus atomic number.

Keys are atomic numbers (1 for 1H, 6 for 13C). Peaks with equivalent atoms are merged and shifts are averaged.

predicted_couplings `property`

predicted_couplings: list[NMRCoupling]

Predicted scalar coupling constants.

symmetry_equivalent_nuclei `property`

symmetry_equivalent_nuclei: list[list[int]]

Groups of symmetry-equivalent atom indices (0-indexed).

Atoms in the same group have equivalent chemical environments and are averaged together in predicted_peaks.

submit_nmr_workflow

submit_nmr_workflow(
    initial_molecule: StructureInput,
    solvent: SolventInput = "chloroform",
    do_csearch: bool = False,
    do_optimization: bool = True,
    name: str = "NMR Workflow",
    folder_uuid: str | None = None,
    folder: Folder | None = None,
    max_credits: int | None = None,
    webhook_url: str | None = None,
    is_draft: bool = False,
) -> Workflow

Submits a Nuclear Magnetic Resonance (NMR) prediction workflow to the API.

Parameters:

Name	Type	Description	Default
`initial_molecule`	`StructureInput`	Molecule to predict NMR spectra for.	required
`solvent`	`SolventInput`	Solvent for NMR calculation (default: chloroform). Must be an NMR-supported solvent (see rowan.NMR_SUPPORTED_SOLVENTS); others raise ValueError. A solvated AIMNet2 singlepoint reweights the conformer ensemble, using CPCM-X where supported and otherwise ALPB.	`'chloroform'`
`do_csearch`	`bool`	Whether to perform a conformational search. Requires do_optimization.	`False`
`do_optimization`	`bool`	Whether to optimize conformer geometries.	`True`
`name`	`str`	Name of the workflow.	`'NMR Workflow'`
`folder_uuid`	`str \| None`	UUID of the folder to store the workflow in.	`None`
`folder`	`Folder \| None`	Folder object to store the workflow in.	`None`
`max_credits`	`int \| None`	Maximum number of credits to use for the workflow.	`None`
`webhook_url`	`str \| None`	URL that Rowan will POST to when the workflow completes.	`None`
`is_draft`	`bool`	If True, submit the workflow as a draft without starting execution.	`False`

Returns:

Type	Description
`Workflow`	Workflow object representing the submitted workflow.

Raises:

Type	Description
`requests.HTTPError`	if the request to the API fails.

NMR

NMRPeak dataclass

NMRCoupling dataclass

NMRResult dataclass

chemical_shifts property

per_conformer_chemical_shifts property

boltzmann_weights property

conformer_uuids property

predicted_peaks property

predicted_couplings property

symmetry_equivalent_nuclei property