Struct NmrShiftResult

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pub struct NmrShiftResult {
    pub h_shifts: Vec<ChemicalShift>,
    pub c_shifts: Vec<ChemicalShift>,
    pub f_shifts: Vec<ChemicalShift>,
    pub p_shifts: Vec<ChemicalShift>,
    pub n_shifts: Vec<ChemicalShift>,
    pub b_shifts: Vec<ChemicalShift>,
    pub si_shifts: Vec<ChemicalShift>,
    pub se_shifts: Vec<ChemicalShift>,
    pub o_shifts: Vec<ChemicalShift>,
    pub s_shifts: Vec<ChemicalShift>,
    pub other_shifts: Vec<NucleusShiftSeries>,
    pub notes: Vec<String>,
}

Expand description

Complete NMR shift prediction result.

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§h_shifts: Vec<ChemicalShift>

Predicted shifts for hydrogen atoms (¹H).

§c_shifts: Vec<ChemicalShift>

Predicted shifts for carbon atoms (¹³C).

§f_shifts: Vec<ChemicalShift>

Predicted shifts for fluorine atoms (¹⁹F).

§p_shifts: Vec<ChemicalShift>

Predicted shifts for phosphorus atoms (³¹P).

§n_shifts: Vec<ChemicalShift>

Predicted shifts for nitrogen atoms (¹⁵N).

§b_shifts: Vec<ChemicalShift>

Predicted shifts for boron atoms (¹¹B).

§si_shifts: Vec<ChemicalShift>

Predicted shifts for silicon atoms (²⁹Si).

§se_shifts: Vec<ChemicalShift>

Predicted shifts for selenium atoms (⁷⁷Se).

§o_shifts: Vec<ChemicalShift>

Predicted shifts for oxygen atoms (¹⁷O).

§s_shifts: Vec<ChemicalShift>

Predicted shifts for sulfur atoms (³³S).

§other_shifts: Vec<NucleusShiftSeries>

Representative shifts for additional nuclei outside the legacy fixed fields.

§notes: Vec<String>

Notes and caveats.

Implementations§

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impl NmrShiftResult

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pub fn shifts_for_nucleus(&self, nucleus: NmrNucleus) -> &[ChemicalShift]

Trait Implementations§

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impl Clone for NmrShiftResult

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fn clone(&self) -> NmrShiftResult

Returns a duplicate of the value. Read more

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fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source. Read more

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impl Debug for NmrShiftResult

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fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter. Read more

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impl<'de> Deserialize<'de> for NmrShiftResult

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fn deserialize<D>(deserializer: D) -> Result<Self, D::Error>
where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer. Read more

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impl Serialize for NmrShiftResult

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fn serialize<S>(&self, serializer: S) -> Result<S::Ok, S::Error>
where S: Serializer,

Serialize this value into the given Serde serializer. Read more

Auto Trait Implementations§

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impl UnwindSafe for NmrShiftResult

Blanket Implementations§

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impl<T> Any for T
where T: 'static + ?Sized,

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fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more

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impl<T> Borrow<T> for T
where T: ?Sized,

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fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more

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impl<T> BorrowMut<T> for T
where T: ?Sized,

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fn borrow_mut(&mut self) -> &mut T

Mutably borrows from an owned value. Read more

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impl<T> CloneToUninit for T
where T: Clone,

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unsafe fn clone_to_uninit(&self, dest: *mut u8)

🔬This is a nightly-only experimental API. (clone_to_uninit)

Performs copy-assignment from self to dest. Read more

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impl<T> From<T> for T

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fn from(t: T) -> T

Returns the argument unchanged.

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impl<T, U> Into for T
where U: From<T>,

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fn into(self) -> U

Calls U::from(self).

That is, this conversion is whatever the implementation of From<T> for U chooses to do.

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impl<T> IntoEither for T

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fn into_either(self, into_left: bool) -> Either<Self, Self>

Converts self into a Left variant of Either<Self, Self> if into_left is true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more

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fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
where F: FnOnce(&Self) -> bool,

Converts self into a Left variant of Either<Self, Self> if into_left(&self) returns true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more

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