Skip to main content

DrugDiscovery

qualia_core_db::specialized_libs::medical_computing

Struct DrugDiscovery 

Source 
pub struct DrugDiscovery { /* private fields */ }
Expand description

Drug discovery

Implementations§

Source§

impl DrugDiscovery

Source

pub fn new() -> Self

Source

pub fn initialize(&mut self) -> Result<(), MedicalError>

Source

pub fn validate_compounds( &self, compounds: &[Compound], ) -> Result<(), MedicalError>

Source

pub fn screen_compounds( &mut self, compounds: &[Compound], target: &DrugTarget, query_smiles: Option<&str>, ) -> Result<ScreeningProposal, MedicalError>

Real rule-based screening (delegates to super::screen_compounds_rulebased): computes molecular descriptors from each compound’s structure, applies Lipinski and Veber filters, and ranks by Tanimoto similarity to an optional query SMILES. Returns an honestly-labeled super::ScreeningProposal — rule-based filtering / similarity ranking, NOT a binding-affinity or efficacy prediction.

Auto Trait Implementations§

Blanket Implementations§

§

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

§

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

Aggregate shares in an MPC protocol.
Source§

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

Source§

fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more
Source§

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

Source§

fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more
Source§

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

Source§

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

Mutably borrows from an owned value. Read more
§

impl<T> Downcast<T> for T

§

fn downcast(&self) -> &T

Source§

impl<T> From<T> for T

Source§

fn from(t: T) -> T

Returns the argument unchanged.

§

impl<T> Instrument for T

§

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

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

fn in_current_span(self) -> Instrumented<Self>

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

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

Source§

fn into(self) -> U

Calls U::from(self).

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

Source§

impl<T> IntoEither for T

Source§

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
Source§

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
§

impl<T> Pointable for T

§

const ALIGN: usize

The alignment of pointer.
§

type Init = T

The type for initializers.
§

unsafe fn init(init: <T as Pointable>::Init) -> usize

Initializes a with the given initializer. Read more
§

unsafe fn deref<'a>(ptr: usize) -> &'a T

Dereferences the given pointer. Read more
§

unsafe fn deref_mut<'a>(ptr: usize) -> &'a mut T

Mutably dereferences the given pointer. Read more
§

unsafe fn drop(ptr: usize)

Drops the object pointed to by the given pointer. Read more
§

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

§

fn and<P, B, E>(self, other: P) -> And<T, P>
where T: Policy<B, E>, P: Policy<B, E>,

Create a new Policy that returns [Action::Follow] only if self and other return Action::Follow. Read more
§

fn or<P, B, E>(self, other: P) -> Or<T, P>
where T: Policy<B, E>, P: Policy<B, E>,

Create a new Policy that returns [Action::Follow] if either self or other returns Action::Follow. Read more
Source§

impl<T> Same for T

Source§

type Output = T

Should always be Self
Source§

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

Source§

type Error = Infallible

The type returned in the event of a conversion error.
Source§

fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>

Performs the conversion.
Source§

impl<T, U> TryInto<U> for T
where U: TryFrom<T>,

Source§

type Error = <U as TryFrom<T>>::Error

The type returned in the event of a conversion error.
Source§

fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>

Performs the conversion.
§

impl<T> Upcast<T> for T

§

fn upcast(&self) -> Option<&T>

§

impl<V, T> VZip<V> for T
where V: MultiLane<T>,

§

fn vzip(self) -> V

§

impl<T> WithSubscriber for T

§

fn with_subscriber<S>(self, subscriber: S) -> WithDispatch<Self>
where S: Into<Dispatch>,

Attaches the provided Subscriber to this type, returning a [WithDispatch] wrapper. Read more
§

fn with_current_subscriber(self) -> WithDispatch<Self>

Attaches the current default Subscriber to this type, returning a [WithDispatch] wrapper. Read more
§

impl<ST, DT> CastableFrom<ST, Initialized, Initialized> for DT
where ST: ?Sized, DT: ?Sized,

§

impl<ST, DT> CastableFrom<ST, Uninit, Uninit> for DT
where ST: ?Sized, DT: ?Sized,

§

impl<T> Read<Exclusive, BecauseExclusive> for T
where T: ?Sized,

§

impl<T> WasmNotSend for T
where T: Send,

§

impl<T> WasmNotSendSync for T
where T: WasmNotSend + WasmNotSync,

§

impl<T> WasmNotSync for T
where T: Sync,