Struct MolHandle 

pub struct MolHandle { /* private fields */ }

A handle to a parsed molecule. Owns the molecule behind an Rc so that it can be cheaply cloned on the JS side without copying atom/bond data.

Implementations

impl MolHandle

pub fn atom_count(&self) -> usize

Number of heavy atoms (explicit atoms in the graph; does not count implicit H).

pub fn bond_count(&self) -> usize

Number of bonds.

pub fn formula(&self) -> String

Molecular formula string (Hill notation: C first, H second, then alphabetical).

pub fn canonical_smiles(&self) -> String

Canonical SMILES string.

pub fn molecular_weight(&self) -> f64

Average molecular weight (Da).

pub fn tpsa(&self) -> f64

Topological polar surface area (Ų).

pub fn lipinski_passes(&self) -> bool

Returns true if the molecule satisfies Lipinski’s Rule of Five.

pub fn heavy_atom_count(&self) -> usize

Number of non-hydrogen heavy atoms.

pub fn hbd_count(&self) -> usize

Number of hydrogen bond donors (N-H or O-H groups).

pub fn hba_count(&self) -> usize

Number of hydrogen bond acceptors (Lipinski: all N and O atoms).

Trait Implementations

impl From<MolHandle> for JsValue

fn from(value: MolHandle) -> Self

Converts to this type from the input type.

impl FromWasmAbi for MolHandle

type Abi = WasmPtr<WasmRefCell<MolHandle>>

The Wasm ABI type that this converts from when coming back out from the ABI boundary.

unsafe fn from_abi(js: Self::Abi) -> Self

Recover a Self from Self::Abi.

impl IntoWasmAbi for MolHandle

type Abi = WasmPtr<WasmRefCell<MolHandle>>

The Wasm ABI type that this converts into when crossing the ABI boundary.

fn into_abi(self) -> Self::Abi

Convert self into Self::Abi so that it can be sent across the wasm ABI boundary.

impl LongRefFromWasmAbi for MolHandle

type Abi = WasmPtr<WasmRefCell<MolHandle>>

Same as RefFromWasmAbi::Abi

type Anchor = RcRef<MolHandle>

Same as RefFromWasmAbi::Anchor

unsafe fn long_ref_from_abi(js: Self::Abi) -> Self::Anchor

Same as RefFromWasmAbi::ref_from_abi

impl OptionFromWasmAbi for MolHandle

fn is_none(abi: &Self::Abi) -> bool

Tests whether the argument is a “none” instance. If so it will be deserialized as None, and otherwise it will be passed to FromWasmAbi.

impl OptionIntoWasmAbi for MolHandle

fn none() -> Self::Abi

Returns an ABI instance indicating “none”, which JS will interpret as the None branch of this option.

impl RefFromWasmAbi for MolHandle

type Abi = WasmPtr<WasmRefCell<MolHandle>>

The Wasm ABI type references to Self are recovered from.

type Anchor = RcRef<MolHandle>

The type that holds the reference to Self for the duration of the invocation of the function that has an &Self parameter. This is required to ensure that the lifetimes don’t persist beyond one function call, and so that they remain anonymous.

unsafe fn ref_from_abi(js: Self::Abi) -> Self::Anchor

Recover a Self::Anchor from Self::Abi.

impl RefMutFromWasmAbi for MolHandle

type Abi = WasmPtr<WasmRefCell<MolHandle>>

Same as RefFromWasmAbi::Abi

type Anchor = RcRefMut<MolHandle>

Same as RefFromWasmAbi::Anchor

unsafe fn ref_mut_from_abi(js: Self::Abi) -> Self::Anchor

Same as RefFromWasmAbi::ref_from_abi

impl TryFromJsValue for MolHandle

fn try_from_js_value(value: JsValue) -> Result<Self, JsValue>

Performs the conversion.

fn try_from_js_value_ref(value: &JsValue) -> Option<Self>

Performs the conversion.

impl VectorFromWasmAbi for MolHandle

type Abi = <Box<[JsValue]> as FromWasmAbi>::Abi

unsafe fn vector_from_abi(js: Self::Abi) -> Box<[MolHandle]>

impl VectorIntoWasmAbi for MolHandle

type Abi = <Box<[JsValue]> as IntoWasmAbi>::Abi

fn vector_into_abi(vector: Box<[MolHandle]>) -> Self::Abi

impl WasmDescribe for MolHandle

fn describe()

impl WasmDescribeVector for MolHandle

fn describe_vector()

impl SupportsConstructor for MolHandle

impl SupportsInstanceProperty for MolHandle

impl SupportsStaticProperty for MolHandle