Struct ConformerHandle 

pub struct ConformerHandle { /* private fields */ }

A conformer ensemble: one molecule geometry with multiple 3D coordinate sets.

Create with new(smiles), then add conformers with add_generated_conformer or add_minimized_conformer. Retrieve coordinates as PDB strings via get_conformer_pdb(idx). Compare conformers with conformer_rmsd.

Implementations

impl ConformerHandle

pub fn new(smiles: &str) -> Result<ConformerHandle, JsValue>

Create a new empty ensemble for the molecule given by smiles.

Returns a JS error on SMILES parse failure.

pub fn conformer_count(&self) -> usize

Number of conformers currently stored.

pub fn mol(&self) -> MolHandle

The ensemble’s molecule as a MolHandle.

pub fn add_generated_conformer(&mut self) -> usize

Generate a new 3D conformer using distance-geometry and add it to the ensemble.

Returns the index of the newly added conformer.

pub fn add_minimized_conformer(&mut self) -> usize

Generate a new 3D conformer, run force-field minimization, and add it.

Returns the index of the newly added conformer.

pub fn get_conformer_pdb(&self, idx: usize) -> Option<String>

Return conformer idx as a PDB string, or null if idx is out of range.

pub fn conformer_rmsd(&self, a: usize, b: usize) -> f64

Kabsch-aligned RMSD (Å) between conformers a and b.

Returns NaN if either index is out of range.

pub fn conformer_rmsd_no_align(&self, a: usize, b: usize) -> f64

Un-aligned (translation + rotation NOT removed) RMSD (Å) between conformers a and b.

Returns NaN if either index is out of range.

pub fn remove_conformer(&mut self, idx: usize) -> bool

Remove conformer idx and return true, or false if idx is out of range.

pub fn cluster_conformers_json(&self, rms_threshold: f64) -> String

Cluster conformers by Kabsch-aligned RMSD and return a JSON object describing which conformers to keep.

Uses greedy leader-linkage: conformers are visited in index order; each is compared against existing cluster representatives. If the RMSD to any representative is < rms_threshold, the conformer is discarded; otherwise it starts a new cluster and is kept.

Returns {"kept_indices":[0,3,7,...],"removed_count":5} on success.

Trait Implementations

impl From<ConformerHandle> for JsValue

fn from(value: ConformerHandle) -> Self

Converts to this type from the input type.

impl FromWasmAbi for ConformerHandle

type Abi = WasmPtr<WasmRefCell<ConformerHandle>>

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 ConformerHandle

type Abi = WasmPtr<WasmRefCell<ConformerHandle>>

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 ConformerHandle

type Abi = WasmPtr<WasmRefCell<ConformerHandle>>

Same as RefFromWasmAbi::Abi

type Anchor = RcRef<ConformerHandle>

Same as RefFromWasmAbi::Anchor

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

Same as RefFromWasmAbi::ref_from_abi

impl OptionFromWasmAbi for ConformerHandle

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 ConformerHandle

fn none() -> Self::Abi

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

impl RefFromWasmAbi for ConformerHandle

type Abi = WasmPtr<WasmRefCell<ConformerHandle>>

The Wasm ABI type references to Self are recovered from.

type Anchor = RcRef<ConformerHandle>

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 ConformerHandle

type Abi = WasmPtr<WasmRefCell<ConformerHandle>>

Same as RefFromWasmAbi::Abi

type Anchor = RcRefMut<ConformerHandle>

Same as RefFromWasmAbi::Anchor

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

Same as RefFromWasmAbi::ref_from_abi

impl SupportsConstructor for ConformerHandle

impl SupportsInstanceProperty for ConformerHandle

impl SupportsStaticProperty for ConformerHandle

impl TryFromJsValue for ConformerHandle

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 ConformerHandle

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

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

impl VectorIntoWasmAbi for ConformerHandle

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

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

impl WasmDescribe for ConformerHandle

fn describe()

impl WasmDescribeVector for ConformerHandle

fn describe_vector()