Struct Atom

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pub struct Atom {
    pub element: u8,
    pub position: Vector3<f32>,
    pub charge: f32,
    pub formal_charge: i8,
    pub hybridization: Hybridization,
    pub chiral_tag: ChiralType,
    pub explicit_h: u8,
}

Expand description

A single atom node in the molecular graph.

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§element: u8§position: Vector3<f32>§charge: f32§formal_charge: i8§hybridization: Hybridization§chiral_tag: ChiralType§explicit_h: u8

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impl Atom

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pub fn new(atomic_number: u8, x: f32, y: f32, z: f32) -> Self

Construct a new atom with the given atomic number at the given 3D position. Hybridization defaults to Unknown and is assigned during SMILES parsing.

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impl Clone for Atom

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fn clone(&self) -> Atom

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 Atom

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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 UnwindSafe for Atom

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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