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FunctionalGroup

hs_predict::smiles::detector

Enum FunctionalGroup

pub enum FunctionalGroup {
Show 20 variants    Anhydride,
    Isocyanate,
    Nitrile,
    Nitro,
    Epoxide,
    SulphonicAcid,
    Phosphate,
    Amide,
    Ester,
    CarboxylicAcid,
    Aldehyde,
    Ketone,
    Phenol,
    Thiol,
    Sulphide,
    Alcohol,
    Ether,
    Amine,
    Halide,
    AromaticRing,
}

Expand description

Functional group category detectable from a SMILES string.

The 20 groups cover the main HS Chapter 29 classification criteria for organic chemicals plus the organic/inorganic distinction used for Chapter 28.

Variants§

Anhydride

–C(=O)–O–C(=O)– (acid anhydride).

Isocyanate

–N=C=O (isocyanate or isothiocyanate N=C=S).

Nitrile

–C≡N (nitrile / cyanide).

Nitro

–N+[O–] nitro group.

Epoxide

Three-membered ring containing O (epoxide).

SulphonicAcid

–S(=O)(=O)–OH sulphonic acid.

Phosphate

P=O or P–O (phosphate / phosphonate ester).

Amide

–C(=O)–NH₂ / –NHC(=O)– amide.

Ester

–C(=O)–O–C ester (not anhydride).

CarboxylicAcid

–C(=O)–OH carboxylic acid.

Aldehyde

–CHO terminal aldehyde.

Ketone

–C(=O)– flanked by two C atoms (ketone).

Phenol

Phenolic –OH on aromatic ring.

Thiol

–SH thiol (mercaptan).

Sulphide

C–S–C thioether / sulphide.

Alcohol

Aliphatic –C–OH alcohol.

Ether

C–O–C ether (not ester, not epoxide).

Amine

Primary, secondary, or tertiary amine –NHₓ (not amide).

Halide

C–F / C–Cl / C–Br / C–I organic halide.

AromaticRing

Aromatic ring (any aromatic atom present).

Implementations§

impl FunctionalGroup

pub fn label(self) -> &'static str

Short display label for notes and logging.

Trait Implementations§

impl Clone for FunctionalGroup

fn clone(&self) -> FunctionalGroup

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

impl Debug for FunctionalGroup

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

Formats the value using the given formatter. Read more

impl<'de> Deserialize<'de> for FunctionalGroup

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

Deserialize this value from the given Serde deserializer. Read more

impl Hash for FunctionalGroup

fn hash<H: Hasher>(&self, state: &mut H)

Feeds this value into the given Hasher. Read more

1.3.0 · Source§

fn hash_slice<H>(data: &[Self], state: &mut H)
where H: Hasher, Self: Sized,

Feeds a slice of this type into the given Hasher. Read more

impl PartialEq for FunctionalGroup

fn eq(&self, other: &FunctionalGroup) -> bool

Tests for self and other values to be equal, and is used by ==.

1.0.0 (const: unstable) · Source§

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl Serialize for FunctionalGroup

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

Serialize this value into the given Serde serializer. Read more

impl Copy for FunctionalGroup

impl Eq for FunctionalGroup

impl StructuralPartialEq for FunctionalGroup

Auto Trait Implementations§

impl Freeze for FunctionalGroup

impl RefUnwindSafe for FunctionalGroup

impl Send for FunctionalGroup

impl Sync for FunctionalGroup

impl Unpin for FunctionalGroup

impl UnsafeUnpin for FunctionalGroup

impl UnwindSafe for FunctionalGroup

Blanket Implementations§

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

fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more

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

fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more

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

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

Mutably borrows from an owned value. Read more

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

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

impl<Q, K> Equivalent<K> for Q
where Q: Eq + ?Sized, K: Borrow<Q> + ?Sized,

fn equivalent(&self, key: &K) -> bool

Checks if this value is equivalent to the given key. Read more

impl<Q, K> Equivalent<K> for Q
where Q: Eq + ?Sized, K: Borrow<Q> + ?Sized,

fn equivalent(&self, key: &K) -> bool

Compare self to key and return true if they are equal.

impl<Q, K> Equivalent<K> for Q
where Q: Eq + ?Sized, K: Borrow<Q> + ?Sized,

fn equivalent(&self, key: &K) -> bool

Checks if this value is equivalent to the given key. Read more

impl<T> From<T> for T

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

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

fn into(self) -> U

Calls U::from(self).

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

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

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

type Owned = T

The resulting type after obtaining ownership.

fn to_owned(&self) -> T

Creates owned data from borrowed data, usually by cloning. Read more

fn clone_into(&self, target: &mut T)

Uses borrowed data to replace owned data, usually by cloning. Read more

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

type Error = Infallible

The type returned in the event of a conversion error.

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

Performs the conversion.

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

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

The type returned in the event of a conversion error.

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

Performs the conversion.

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<T> DeserializeOwned for T
where T: for<'de> Deserialize<'de>,