Struct MolecularDescriptors

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pub struct MolecularDescriptors {Show 17 fields
    pub molecular_weight: f64,
    pub n_heavy_atoms: usize,
    pub n_hydrogens: usize,
    pub n_bonds: usize,
    pub n_rotatable_bonds: usize,
    pub n_hbd: usize,
    pub n_hba: usize,
    pub fsp3: f64,
    pub total_abs_charge: f64,
    pub max_charge: f64,
    pub min_charge: f64,
    pub wiener_index: f64,
    pub n_rings: usize,
    pub n_aromatic: usize,
    pub balaban_j: f64,
    pub sum_electronegativity: f64,
    pub sum_polarizability: f64,
}

Expand description

Molecular descriptor vector.

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§molecular_weight: f64

Molecular weight (Daltons).

§n_heavy_atoms: usize

Number of heavy atoms (non-H).

§n_hydrogens: usize

Number of hydrogen atoms.

§n_bonds: usize

Number of bonds.

§n_rotatable_bonds: usize

Number of rotatable bonds (single bonds between non-H heavy atoms, not in rings).

§n_hbd: usize

Number of H-bond donors (N-H, O-H).

§n_hba: usize

Number of H-bond acceptors (N, O).

§fsp3: f64

Fraction of sp3 carbons.

§total_abs_charge: f64

Total partial charge magnitude (sum of |q_i|).

§max_charge: f64

Max partial charge.

§min_charge: f64

Min partial charge.

§wiener_index: f64

Wiener index (sum of shortest-path distances for all pairs).

§n_rings: usize

Number of rings (from graph cycles, approximate).

§n_aromatic: usize

Number of aromatic atoms.

§balaban_j: f64

Balaban J index (approximation).

§sum_electronegativity: f64

Sum of atomic electronegativities (Pauling).

§sum_polarizability: f64

Sum of atomic polarizabilities (empirical, Å³).

Trait Implementations§

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impl Clone for MolecularDescriptors

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fn clone(&self) -> MolecularDescriptors

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 MolecularDescriptors

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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 MolecularDescriptors

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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 MolecularDescriptors

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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 MolecularDescriptors

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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