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StandardizationStep

chematic_chem::standardize

Enum StandardizationStep

pub enum StandardizationStep {
    LargestFragment,
    NeutralizeCharges,
    NormalizeGroups,
    ZwitterionNormalization,
    RemoveExplicitHydrogens,
    CanonicalTautomer,
    FragmentParent,
    ChargeParent,
    IsotopeParent,
    StereoParent,
}

Expand description

One transformation stage in the standardization pipeline.

Variants§

LargestFragment

Select the largest connected component.

NeutralizeCharges

Apply simple neutralization rules for common formal charges.

NormalizeGroups

Normalize chemical groups (nitro groups, etc.).

ZwitterionNormalization

Normalize zwitterionic forms to neutral molecules.

RemoveExplicitHydrogens

Remove explicit hydrogen atoms.

CanonicalTautomer

Canonicalize supported tautomer systems.

FragmentParent

Keep only the largest non-salt fragment.

ChargeParent

Neutralize all formal charges.

IsotopeParent

Remove all isotope labels.

StereoParent

Remove all stereochemistry (wedge/wedge-hash bonds, chirality).

Implementations§

impl StandardizationStep

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

Stable machine-readable stage name.

Trait Implementations§

impl Clone for StandardizationStep

fn clone(&self) -> StandardizationStep

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 Copy for StandardizationStep

impl Debug for StandardizationStep

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

Formats the value using the given formatter. Read more

impl Eq for StandardizationStep

impl PartialEq for StandardizationStep

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

Equality operator ==. Read more

1.0.0 (const: unstable) · Source§

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

Inequality operator !=. Read more

impl StructuralPartialEq for StandardizationStep

Auto Trait Implementations§

impl Freeze for StandardizationStep

impl RefUnwindSafe for StandardizationStep

impl Send for StandardizationStep

impl Sync for StandardizationStep

impl Unpin for StandardizationStep

impl UnsafeUnpin for StandardizationStep

impl UnwindSafe for StandardizationStep

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<T> From<T> for T

fn from(t: T) -> T

Returns the argument unchanged.

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> 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.