qualia_core_db::specialized_libs::medical_computing

Struct CompoundScreenRow

pub struct CompoundScreenRow {
    pub compound_id: String,
    pub molecular_weight: f64,
    pub logp_estimate: f64,
    pub hb_donors: u32,
    pub hb_acceptors: u32,
    pub rotatable_bonds: u32,
    pub tpsa: f64,
    pub lipinski_violations: u32,
    pub passes_lipinski: bool,
    pub passes_veber: bool,
    pub tanimoto_to_query: f64,
    pub descriptors_from_structure: bool,
}

Expand description

One screened compound’s descriptor row + filter verdicts + similarity to the query.

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§compound_id: String§molecular_weight: f64§logp_estimate: f64

Atom/structure-based logP estimate (Crippen-style, from organic_chemistry).

§hb_donors: u32§hb_acceptors: u32§rotatable_bonds: u32§tpsa: f64§lipinski_violations: u32

Number of Lipinski Rule-of-Five violations (0 or 1 is orally acceptable).

§passes_lipinski: bool

Lipinski verdict (≤ 1 violation).

§passes_veber: bool

Veber verdict (rotatable bonds ≤ 10 and TPSA ≤ 140 Å²).

§tanimoto_to_query: f64

Tanimoto similarity of this compound’s fingerprint to the query (0.0 if no query).

§descriptors_from_structure: bool

true if descriptors were computed from a parsed structure; false if the structure string did not parse and the caller-declared Compound.properties were used instead (stated honestly rather than silently substituted).

Trait Implementations§

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impl Clone for CompoundScreenRow

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fn clone(&self) -> CompoundScreenRow

Returns a duplicate of the value. Read more

1.0.0 (const: unstable) · Source§

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

Performs copy-assignment from source. Read more

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impl Debug for CompoundScreenRow

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

Formats the value using the given formatter. Read more

Auto Trait Implementations§

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impl UnwindSafe for CompoundScreenRow

Blanket Implementations§

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impl<S, A> Aggregate<Result<S, Error>> for A
where A: Aggregate<S>,

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fn from_shares<T>(iter: T) -> Result<A, Error>
where T: IntoIterator<Item = Result<S, Error>>,

Aggregate shares in an MPC protocol.

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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> Downcast<T> for T

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fn downcast(&self) -> &T

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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> FromRef<T> for T
where T: Clone,

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fn from_ref(input: &T) -> T

Converts to this type from a reference to the input type.

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impl<T> Instrument for T

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fn instrument(self, span: Span) -> Instrumented<Self>

Instruments this type with the provided [Span], returning an Instrumented wrapper. Read more

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fn in_current_span(self) -> Instrumented<Self>

Instruments this type with the current Span, returning an Instrumented wrapper. Read more

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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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