@kent-tokyo/chematic 0.1.4 → 0.1.9

package/chematic_wasm.js

@@ -1,9 +1,984 @@
 /* @ts-self-types="./chematic_wasm.d.ts" */
-import * as wasm from "./chematic_wasm_bg.wasm";
-import { __wbg_set_wasm } from "./chematic_wasm_bg.js";
-
-__wbg_set_wasm(wasm);
-wasm.__wbindgen_start();
-export {
-    MolHandle, brics_fragment_count, ecfp4_bitvec, parse_smiles, tanimoto_atom_pair, tanimoto_ecfp4, tanimoto_torsion
-} from "./chematic_wasm_bg.js";
+
+/**
+ * Style options for [`MolHandle::depict_svg_opts`].
+ *
+ * Construct with `new DepictOptions()`, then call setters:
+ * ```js
+ * const opts = new DepictOptions();
+ * opts.set_background("transparent");
+ * opts.set_dark(true);
+ * opts.set_width(240);
+ * opts.set_height(240);
+ * ```
+ */
+export class DepictOptions {
+    __destroy_into_raw() {
+        const ptr = this.__wbg_ptr;
+        this.__wbg_ptr = 0;
+        DepictOptionsFinalization.unregister(this);
+        return ptr;
+    }
+    free() {
+        const ptr = this.__destroy_into_raw();
+        wasm.__wbg_depictoptions_free(ptr, 0);
+    }
+    constructor() {
+        const ret = wasm.depictoptions_new();
+        this.__wbg_ptr = ret;
+        DepictOptionsFinalization.register(this, this.__wbg_ptr, this);
+        return this;
+    }
+    /**
+     * @param {string} bg
+     */
+    set_background(bg) {
+        const ptr0 = passStringToWasm0(bg, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        wasm.depictoptions_set_background(this.__wbg_ptr, ptr0, len0);
+    }
+    /**
+     * @param {boolean} dark
+     */
+    set_dark(dark) {
+        wasm.depictoptions_set_dark(this.__wbg_ptr, dark);
+    }
+    /**
+     * @param {number} h
+     */
+    set_height(h) {
+        wasm.depictoptions_set_height(this.__wbg_ptr, h);
+    }
+    /**
+     * @param {Uint32Array} atoms
+     */
+    set_highlight_atoms(atoms) {
+        const ptr0 = passArray32ToWasm0(atoms, wasm.__wbindgen_malloc);
+        const len0 = WASM_VECTOR_LEN;
+        wasm.depictoptions_set_highlight_atoms(this.__wbg_ptr, ptr0, len0);
+    }
+    /**
+     * @param {Uint32Array} bonds
+     */
+    set_highlight_bonds(bonds) {
+        const ptr0 = passArray32ToWasm0(bonds, wasm.__wbindgen_malloc);
+        const len0 = WASM_VECTOR_LEN;
+        wasm.depictoptions_set_highlight_bonds(this.__wbg_ptr, ptr0, len0);
+    }
+    /**
+     * @param {string} color
+     */
+    set_highlight_color(color) {
+        const ptr0 = passStringToWasm0(color, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        wasm.depictoptions_set_highlight_color(this.__wbg_ptr, ptr0, len0);
+    }
+    /**
+     * @param {number} p
+     */
+    set_padding(p) {
+        wasm.depictoptions_set_padding(this.__wbg_ptr, p);
+    }
+    /**
+     * @param {number} w
+     */
+    set_width(w) {
+        wasm.depictoptions_set_width(this.__wbg_ptr, w);
+    }
+}
+if (Symbol.dispose) DepictOptions.prototype[Symbol.dispose] = DepictOptions.prototype.free;
+
+/**
+ * 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.
+ */
+export class MolHandle {
+    static __wrap(ptr) {
+        const obj = Object.create(MolHandle.prototype);
+        obj.__wbg_ptr = ptr;
+        MolHandleFinalization.register(obj, obj.__wbg_ptr, obj);
+        return obj;
+    }
+    __destroy_into_raw() {
+        const ptr = this.__wbg_ptr;
+        this.__wbg_ptr = 0;
+        MolHandleFinalization.unregister(this);
+        return ptr;
+    }
+    free() {
+        const ptr = this.__destroy_into_raw();
+        wasm.__wbg_molhandle_free(ptr, 0);
+    }
+    /**
+     * Number of aromatic rings (all ring atoms aromatic).
+     * @returns {number}
+     */
+    aromatic_ring_count() {
+        const ret = wasm.molhandle_aromatic_ring_count(this.__wbg_ptr);
+        return ret >>> 0;
+    }
+    /**
+     * Number of heavy atoms (explicit atoms in the graph; does not count implicit H).
+     * @returns {number}
+     */
+    atom_count() {
+        const ret = wasm.molhandle_atom_count(this.__wbg_ptr);
+        return ret >>> 0;
+    }
+    /**
+     * Bertz complexity index (BertzCT).
+     * @returns {number}
+     */
+    bertz_ct() {
+        const ret = wasm.molhandle_bertz_ct(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Number of bonds.
+     * @returns {number}
+     */
+    bond_count() {
+        const ret = wasm.molhandle_bond_count(this.__wbg_ptr);
+        return ret >>> 0;
+    }
+    /**
+     * Canonical SMILES string.
+     * @returns {string}
+     */
+    canonical_smiles() {
+        let deferred1_0;
+        let deferred1_1;
+        try {
+            const ret = wasm.molhandle_canonical_smiles(this.__wbg_ptr);
+            deferred1_0 = ret[0];
+            deferred1_1 = ret[1];
+            return getStringFromWasm0(ret[0], ret[1]);
+        } finally {
+            wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
+        }
+    }
+    /**
+     * Kier–Hall χ0 molecular connectivity index.
+     * @returns {number}
+     */
+    chi0() {
+        const ret = wasm.molhandle_chi0(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Kier–Hall χ0v valence-weighted connectivity index.
+     * @returns {number}
+     */
+    chi0v() {
+        const ret = wasm.molhandle_chi0v(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Kier–Hall χ1 molecular connectivity index.
+     * @returns {number}
+     */
+    chi1() {
+        const ret = wasm.molhandle_chi1(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Kier–Hall χ1v valence-weighted connectivity index.
+     * @returns {number}
+     */
+    chi1v() {
+        const ret = wasm.molhandle_chi1v(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Kier–Hall χ2 molecular connectivity index.
+     * @returns {number}
+     */
+    chi2() {
+        const ret = wasm.molhandle_chi2(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Kier–Hall χ2v valence-weighted connectivity index.
+     * @returns {number}
+     */
+    chi2v() {
+        const ret = wasm.molhandle_chi2v(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Kier–Hall χ3 molecular connectivity index.
+     * @returns {number}
+     */
+    chi3() {
+        const ret = wasm.molhandle_chi3(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Kier–Hall χ3v valence-weighted connectivity index.
+     * @returns {number}
+     */
+    chi3v() {
+        const ret = wasm.molhandle_chi3v(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Kier–Hall χ4 molecular connectivity index.
+     * @returns {number}
+     */
+    chi4() {
+        const ret = wasm.molhandle_chi4(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Kier–Hall χ4v valence-weighted connectivity index.
+     * @returns {number}
+     */
+    chi4v() {
+        const ret = wasm.molhandle_chi4v(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * 2D SVG depiction of the molecule (CPK coloring).
+     * @returns {string}
+     */
+    depict_svg() {
+        let deferred1_0;
+        let deferred1_1;
+        try {
+            const ret = wasm.molhandle_depict_svg(this.__wbg_ptr);
+            deferred1_0 = ret[0];
+            deferred1_1 = ret[1];
+            return getStringFromWasm0(ret[0], ret[1]);
+        } finally {
+            wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
+        }
+    }
+    /**
+     * 2D SVG depiction with style options.
+     * @param {DepictOptions} opts
+     * @returns {string}
+     */
+    depict_svg_opts(opts) {
+        let deferred1_0;
+        let deferred1_1;
+        try {
+            _assertClass(opts, DepictOptions);
+            const ret = wasm.molhandle_depict_svg_opts(this.__wbg_ptr, opts.__wbg_ptr);
+            deferred1_0 = ret[0];
+            deferred1_1 = ret[1];
+            return getStringFromWasm0(ret[0], ret[1]);
+        } finally {
+            wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
+        }
+    }
+    /**
+     * Returns `true` if the molecule passes Egan's absorption criteria
+     * (TPSA ≤ 131.6 Ų and LogP ≤ 5.88).
+     * @returns {boolean}
+     */
+    egan_passes() {
+        const ret = wasm.molhandle_egan_passes(this.__wbg_ptr);
+        return ret !== 0;
+    }
+    /**
+     * Monoisotopic (exact) mass.
+     * @returns {number}
+     */
+    exact_mass() {
+        const ret = wasm.molhandle_exact_mass(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Sum of formal charges.
+     * @returns {number}
+     */
+    formal_charge_sum() {
+        const ret = wasm.molhandle_formal_charge_sum(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Molecular formula string (Hill notation: C first, H second, then alphabetical).
+     * @returns {string}
+     */
+    formula() {
+        let deferred1_0;
+        let deferred1_1;
+        try {
+            const ret = wasm.molhandle_formula(this.__wbg_ptr);
+            deferred1_0 = ret[0];
+            deferred1_1 = ret[1];
+            return getStringFromWasm0(ret[0], ret[1]);
+        } finally {
+            wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
+        }
+    }
+    /**
+     * Fraction of sp3 carbons (Fsp3).
+     * @returns {number}
+     */
+    fsp3() {
+        const ret = wasm.molhandle_fsp3(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Returns `true` if the molecule passes Ghose's drug-likeness filter
+     * (MW 160–480, LogP −0.4–5.6, HeavyAtoms 20–70, MR 40–130).
+     * @returns {boolean}
+     */
+    ghose_passes() {
+        const ret = wasm.molhandle_ghose_passes(this.__wbg_ptr);
+        return ret !== 0;
+    }
+    /**
+     * Number of hydrogen bond acceptors (Lipinski: all N and O atoms).
+     * @returns {number}
+     */
+    hba_count() {
+        const ret = wasm.molhandle_hba_count(this.__wbg_ptr);
+        return ret >>> 0;
+    }
+    /**
+     * Number of hydrogen bond donors (N-H or O-H groups).
+     * @returns {number}
+     */
+    hbd_count() {
+        const ret = wasm.molhandle_hbd_count(this.__wbg_ptr);
+        return ret >>> 0;
+    }
+    /**
+     * Number of non-hydrogen heavy atoms.
+     * @returns {number}
+     */
+    heavy_atom_count() {
+        const ret = wasm.molhandle_heavy_atom_count(this.__wbg_ptr);
+        return ret >>> 0;
+    }
+    /**
+     * Hall–Kier κ1 shape index.
+     * @returns {number}
+     */
+    kappa1() {
+        const ret = wasm.molhandle_kappa1(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Hall–Kier κ2 shape index.
+     * @returns {number}
+     */
+    kappa2() {
+        const ret = wasm.molhandle_kappa2(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Hall–Kier κ3 shape index.
+     * @returns {number}
+     */
+    kappa3() {
+        const ret = wasm.molhandle_kappa3(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Labute approximate surface area (Ų).
+     * @returns {number}
+     */
+    labute_asa() {
+        const ret = wasm.molhandle_labute_asa(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Returns `true` if the molecule satisfies Lipinski's Rule of Five.
+     * @returns {boolean}
+     */
+    lipinski_passes() {
+        const ret = wasm.molhandle_lipinski_passes(this.__wbg_ptr);
+        return ret !== 0;
+    }
+    /**
+     * Crippen–Wildman octanol/water partition coefficient (LogP).
+     * @returns {number}
+     */
+    logp_crippen() {
+        const ret = wasm.molhandle_logp_crippen(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Wildman–Crippen molar refractivity (MR).
+     * @returns {number}
+     */
+    molar_refractivity() {
+        const ret = wasm.molhandle_molar_refractivity(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Average molecular weight (Da).
+     * @returns {number}
+     */
+    molecular_weight() {
+        const ret = wasm.molhandle_molecular_weight(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Morgan count fingerprint as a JSON object string (`{"<hash>": count, …}`).
+     *
+     * `radius` controls the ECFP radius (2 = ECFP4-equivalent).
+     * @param {number} radius
+     * @returns {string}
+     */
+    morgan_fp_counts_json(radius) {
+        let deferred1_0;
+        let deferred1_1;
+        try {
+            const ret = wasm.molhandle_morgan_fp_counts_json(this.__wbg_ptr, radius);
+            deferred1_0 = ret[0];
+            deferred1_1 = ret[1];
+            return getStringFromWasm0(ret[0], ret[1]);
+        } finally {
+            wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
+        }
+    }
+    /**
+     * Number of non-aromatic rings containing at least one heteroatom.
+     * @returns {number}
+     */
+    num_aliphatic_heterocycles() {
+        const ret = wasm.molhandle_num_aliphatic_heterocycles(this.__wbg_ptr);
+        return ret >>> 0;
+    }
+    /**
+     * Number of aromatic rings containing at least one heteroatom (N, O, S, …).
+     * @returns {number}
+     */
+    num_aromatic_heterocycles() {
+        const ret = wasm.molhandle_num_aromatic_heterocycles(this.__wbg_ptr);
+        return ret >>> 0;
+    }
+    /**
+     * Number of bridgehead atoms (shared by ≥2 rings with ≥3 ring bonds).
+     * @returns {number}
+     */
+    num_bridgehead_atoms() {
+        const ret = wasm.molhandle_num_bridgehead_atoms(this.__wbg_ptr);
+        return ret >>> 0;
+    }
+    /**
+     * Number of heteroatoms (non-C, non-H heavy atoms).
+     * @returns {number}
+     */
+    num_heteroatoms() {
+        const ret = wasm.molhandle_num_heteroatoms(this.__wbg_ptr);
+        return ret >>> 0;
+    }
+    /**
+     * Number of fully saturated rings containing at least one heteroatom.
+     * @returns {number}
+     */
+    num_saturated_heterocycles() {
+        const ret = wasm.molhandle_num_saturated_heterocycles(this.__wbg_ptr);
+        return ret >>> 0;
+    }
+    /**
+     * Number of spiro atoms (sole shared atom between exactly 2 rings).
+     * @returns {number}
+     */
+    num_spiro_atoms() {
+        const ret = wasm.molhandle_num_spiro_atoms(this.__wbg_ptr);
+        return ret >>> 0;
+    }
+    /**
+     * Number of assigned stereocenters (R/S).
+     * @returns {number}
+     */
+    num_stereocenters() {
+        const ret = wasm.molhandle_num_stereocenters(this.__wbg_ptr);
+        return ret >>> 0;
+    }
+    /**
+     * Returns `true` if the molecule has no PAINS structural alerts.
+     * @returns {boolean}
+     */
+    pains_passes() {
+        const ret = wasm.molhandle_pains_passes(this.__wbg_ptr);
+        return ret !== 0;
+    }
+    /**
+     * Quantitative Estimate of Drug-likeness (QED); range [0, 1].
+     * @returns {number}
+     */
+    qed() {
+        const ret = wasm.molhandle_qed(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Returns `true` if the molecule passes the REOS (Rapid Elimination Of Swill) filter.
+     * @returns {boolean}
+     */
+    reos_passes() {
+        const ret = wasm.molhandle_reos_passes(this.__wbg_ptr);
+        return ret !== 0;
+    }
+    /**
+     * Total number of rings (SSSR count).
+     * @returns {number}
+     */
+    ring_count() {
+        const ret = wasm.molhandle_ring_count(this.__wbg_ptr);
+        return ret >>> 0;
+    }
+    /**
+     * Number of rotatable bonds.
+     * @returns {number}
+     */
+    rotatable_bond_count() {
+        const ret = wasm.molhandle_rotatable_bond_count(this.__wbg_ptr);
+        return ret >>> 0;
+    }
+    /**
+     * Topological polar surface area (Ų).
+     * @returns {number}
+     */
+    tpsa() {
+        const ret = wasm.molhandle_tpsa(this.__wbg_ptr);
+        return ret;
+    }
+    /**
+     * Returns `true` if the molecule passes Veber's oral bioavailability criteria
+     * (TPSA ≤ 140 Ų and rotatable bonds ≤ 10).
+     * @returns {boolean}
+     */
+    veber_passes() {
+        const ret = wasm.molhandle_veber_passes(this.__wbg_ptr);
+        return ret !== 0;
+    }
+    /**
+     * Wiener topological index (sum of all pairwise shortest-path distances).
+     * @returns {number}
+     */
+    wiener_index() {
+        const ret = wasm.molhandle_wiener_index(this.__wbg_ptr);
+        return ret;
+    }
+}
+if (Symbol.dispose) MolHandle.prototype[Symbol.dispose] = MolHandle.prototype.free;
+
+/**
+ * Return a copy of the molecule with all implicit hydrogens converted to explicit H atoms.
+ * @param {MolHandle} mol
+ * @returns {MolHandle}
+ */
+export function add_hydrogens(mol) {
+    _assertClass(mol, MolHandle);
+    const ret = wasm.add_hydrogens(mol.__wbg_ptr);
+    return MolHandle.__wrap(ret);
+}
+
+/**
+ * Number of BRICS fragments produced by fragmenting the molecule.
+ *
+ * Returns 1 if no BRICS-breakable bonds exist (whole molecule is one fragment).
+ * @param {MolHandle} mol
+ * @returns {number}
+ */
+export function brics_fragment_count(mol) {
+    _assertClass(mol, MolHandle);
+    const ret = wasm.brics_fragment_count(mol.__wbg_ptr);
+    return ret >>> 0;
+}
+
+/**
+ * Render a grid SVG from newline-separated SMILES (one per line).
+ *
+ * Lines that fail to parse are silently skipped.
+ * `cols` controls the number of columns (each cell is 200×200 px).
+ * @param {string} smiles_block
+ * @param {number} cols
+ * @returns {string}
+ */
+export function depict_svg_grid(smiles_block, cols) {
+    let deferred2_0;
+    let deferred2_1;
+    try {
+        const ptr0 = passStringToWasm0(smiles_block, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ret = wasm.depict_svg_grid(ptr0, len0, cols);
+        deferred2_0 = ret[0];
+        deferred2_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred2_0, deferred2_1, 1);
+    }
+}
+
+/**
+ * Compute the ECFP4 fingerprint as a bit-packed byte vector (256 bytes = 2048 bits).
+ * @param {MolHandle} mol
+ * @returns {Uint8Array}
+ */
+export function ecfp4_bitvec(mol) {
+    _assertClass(mol, MolHandle);
+    const ret = wasm.ecfp4_bitvec(mol.__wbg_ptr);
+    var v1 = getArrayU8FromWasm0(ret[0], ret[1]).slice();
+    wasm.__wbindgen_free(ret[0], ret[1] * 1, 1);
+    return v1;
+}
+
+/**
+ * Returns `true` if the SMILES string can be parsed without error.
+ * @param {string} s
+ * @returns {boolean}
+ */
+export function is_valid_smiles(s) {
+    const ptr0 = passStringToWasm0(s, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+    const len0 = WASM_VECTOR_LEN;
+    const ret = wasm.is_valid_smiles(ptr0, len0);
+    return ret !== 0;
+}
+
+/**
+ * Parse a SMILES string into a `MolHandle`.
+ *
+ * Returns a JS error string on parse failure.
+ * @param {string} s
+ * @returns {MolHandle}
+ */
+export function parse_smiles(s) {
+    const ptr0 = passStringToWasm0(s, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+    const len0 = WASM_VECTOR_LEN;
+    const ret = wasm.parse_smiles(ptr0, len0);
+    if (ret[2]) {
+        throw takeFromExternrefTable0(ret[1]);
+    }
+    return MolHandle.__wrap(ret[0]);
+}
+
+/**
+ * Return a copy of the molecule with all explicit hydrogen atoms removed.
+ * @param {MolHandle} mol
+ * @returns {MolHandle}
+ */
+export function remove_hydrogens(mol) {
+    _assertClass(mol, MolHandle);
+    const ret = wasm.remove_hydrogens(mol.__wbg_ptr);
+    return MolHandle.__wrap(ret);
+}
+
+/**
+ * Apply a SMIRKS reaction template and return product SMILES as a JSON string.
+ *
+ * `reactants_smiles`: pipe-separated SMILES, one per reactant slot in the SMIRKS.
+ * Returns a JSON array of arrays: `[["product_smi", …], …]`.
+ * Returns a JS error on parse failure or arity mismatch.
+ * @param {string} smirks
+ * @param {string} reactants_smiles
+ * @returns {string}
+ */
+export function run_reactants(smirks, reactants_smiles) {
+    let deferred4_0;
+    let deferred4_1;
+    try {
+        const ptr0 = passStringToWasm0(smirks, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ptr1 = passStringToWasm0(reactants_smiles, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len1 = WASM_VECTOR_LEN;
+        const ret = wasm.run_reactants(ptr0, len0, ptr1, len1);
+        var ptr3 = ret[0];
+        var len3 = ret[1];
+        if (ret[3]) {
+            ptr3 = 0; len3 = 0;
+            throw takeFromExternrefTable0(ret[2]);
+        }
+        deferred4_0 = ptr3;
+        deferred4_1 = len3;
+        return getStringFromWasm0(ptr3, len3);
+    } finally {
+        wasm.__wbindgen_free(deferred4_0, deferred4_1, 1);
+    }
+}
+
+/**
+ * Tanimoto similarity between two molecules using AtomPair fingerprints.
+ * @param {MolHandle} a
+ * @param {MolHandle} b
+ * @returns {number}
+ */
+export function tanimoto_atom_pair(a, b) {
+    _assertClass(a, MolHandle);
+    _assertClass(b, MolHandle);
+    const ret = wasm.tanimoto_atom_pair(a.__wbg_ptr, b.__wbg_ptr);
+    return ret;
+}
+
+/**
+ * Tanimoto similarity between two molecules using ECFP4 fingerprints.
+ * @param {MolHandle} a
+ * @param {MolHandle} b
+ * @returns {number}
+ */
+export function tanimoto_ecfp4(a, b) {
+    _assertClass(a, MolHandle);
+    _assertClass(b, MolHandle);
+    const ret = wasm.tanimoto_ecfp4(a.__wbg_ptr, b.__wbg_ptr);
+    return ret;
+}
+
+/**
+ * Tanimoto similarity between two molecules using FCFP4 fingerprints (pharmacophore-based).
+ * @param {MolHandle} a
+ * @param {MolHandle} b
+ * @returns {number}
+ */
+export function tanimoto_fcfp4(a, b) {
+    _assertClass(a, MolHandle);
+    _assertClass(b, MolHandle);
+    const ret = wasm.tanimoto_fcfp4(a.__wbg_ptr, b.__wbg_ptr);
+    return ret;
+}
+
+/**
+ * Tanimoto similarity between two molecules using Topological Torsion fingerprints.
+ * @param {MolHandle} a
+ * @param {MolHandle} b
+ * @returns {number}
+ */
+export function tanimoto_torsion(a, b) {
+    _assertClass(a, MolHandle);
+    _assertClass(b, MolHandle);
+    const ret = wasm.tanimoto_torsion(a.__wbg_ptr, b.__wbg_ptr);
+    return ret;
+}
+function __wbg_get_imports() {
+    const import0 = {
+        __proto__: null,
+        __wbg___wbindgen_throw_1506f2235d1bdba0: function(arg0, arg1) {
+            throw new Error(getStringFromWasm0(arg0, arg1));
+        },
+        __wbindgen_cast_0000000000000001: function(arg0, arg1) {
+            // Cast intrinsic for `Ref(String) -> Externref`.
+            const ret = getStringFromWasm0(arg0, arg1);
+            return ret;
+        },
+        __wbindgen_init_externref_table: function() {
+            const table = wasm.__wbindgen_externrefs;
+            const offset = table.grow(4);
+            table.set(0, undefined);
+            table.set(offset + 0, undefined);
+            table.set(offset + 1, null);
+            table.set(offset + 2, true);
+            table.set(offset + 3, false);
+        },
+    };
+    return {
+        __proto__: null,
+        "./chematic_wasm_bg.js": import0,
+    };
+}
+
+const DepictOptionsFinalization = (typeof FinalizationRegistry === 'undefined')
+    ? { register: () => {}, unregister: () => {} }
+    : new FinalizationRegistry(ptr => wasm.__wbg_depictoptions_free(ptr, 1));
+const MolHandleFinalization = (typeof FinalizationRegistry === 'undefined')
+    ? { register: () => {}, unregister: () => {} }
+    : new FinalizationRegistry(ptr => wasm.__wbg_molhandle_free(ptr, 1));
+
+function _assertClass(instance, klass) {
+    if (!(instance instanceof klass)) {
+        throw new Error(`expected instance of ${klass.name}`);
+    }
+}
+
+function getArrayU8FromWasm0(ptr, len) {
+    ptr = ptr >>> 0;
+    return getUint8ArrayMemory0().subarray(ptr / 1, ptr / 1 + len);
+}
+
+function getStringFromWasm0(ptr, len) {
+    return decodeText(ptr >>> 0, len);
+}
+
+let cachedUint32ArrayMemory0 = null;
+function getUint32ArrayMemory0() {
+    if (cachedUint32ArrayMemory0 === null || cachedUint32ArrayMemory0.byteLength === 0) {
+        cachedUint32ArrayMemory0 = new Uint32Array(wasm.memory.buffer);
+    }
+    return cachedUint32ArrayMemory0;
+}
+
+let cachedUint8ArrayMemory0 = null;
+function getUint8ArrayMemory0() {
+    if (cachedUint8ArrayMemory0 === null || cachedUint8ArrayMemory0.byteLength === 0) {
+        cachedUint8ArrayMemory0 = new Uint8Array(wasm.memory.buffer);
+    }
+    return cachedUint8ArrayMemory0;
+}
+
+function passArray32ToWasm0(arg, malloc) {
+    const ptr = malloc(arg.length * 4, 4) >>> 0;
+    getUint32ArrayMemory0().set(arg, ptr / 4);
+    WASM_VECTOR_LEN = arg.length;
+    return ptr;
+}
+
+function passStringToWasm0(arg, malloc, realloc) {
+    if (realloc === undefined) {
+        const buf = cachedTextEncoder.encode(arg);
+        const ptr = malloc(buf.length, 1) >>> 0;
+        getUint8ArrayMemory0().subarray(ptr, ptr + buf.length).set(buf);
+        WASM_VECTOR_LEN = buf.length;
+        return ptr;
+    }
+
+    let len = arg.length;
+    let ptr = malloc(len, 1) >>> 0;
+
+    const mem = getUint8ArrayMemory0();
+
+    let offset = 0;
+
+    for (; offset < len; offset++) {
+        const code = arg.charCodeAt(offset);
+        if (code > 0x7F) break;
+        mem[ptr + offset] = code;
+    }
+    if (offset !== len) {
+        if (offset !== 0) {
+            arg = arg.slice(offset);
+        }
+        ptr = realloc(ptr, len, len = offset + arg.length * 3, 1) >>> 0;
+        const view = getUint8ArrayMemory0().subarray(ptr + offset, ptr + len);
+        const ret = cachedTextEncoder.encodeInto(arg, view);
+
+        offset += ret.written;
+        ptr = realloc(ptr, len, offset, 1) >>> 0;
+    }
+
+    WASM_VECTOR_LEN = offset;
+    return ptr;
+}
+
+function takeFromExternrefTable0(idx) {
+    const value = wasm.__wbindgen_externrefs.get(idx);
+    wasm.__externref_table_dealloc(idx);
+    return value;
+}
+
+let cachedTextDecoder = new TextDecoder('utf-8', { ignoreBOM: true, fatal: true });
+cachedTextDecoder.decode();
+const MAX_SAFARI_DECODE_BYTES = 2146435072;
+let numBytesDecoded = 0;
+function decodeText(ptr, len) {
+    numBytesDecoded += len;
+    if (numBytesDecoded >= MAX_SAFARI_DECODE_BYTES) {
+        cachedTextDecoder = new TextDecoder('utf-8', { ignoreBOM: true, fatal: true });
+        cachedTextDecoder.decode();
+        numBytesDecoded = len;
+    }
+    return cachedTextDecoder.decode(getUint8ArrayMemory0().subarray(ptr, ptr + len));
+}
+
+const cachedTextEncoder = new TextEncoder();
+
+if (!('encodeInto' in cachedTextEncoder)) {
+    cachedTextEncoder.encodeInto = function (arg, view) {
+        const buf = cachedTextEncoder.encode(arg);
+        view.set(buf);
+        return {
+            read: arg.length,
+            written: buf.length
+        };
+    };
+}
+
+let WASM_VECTOR_LEN = 0;
+
+let wasmModule, wasmInstance, wasm;
+function __wbg_finalize_init(instance, module) {
+    wasmInstance = instance;
+    wasm = instance.exports;
+    wasmModule = module;
+    cachedUint32ArrayMemory0 = null;
+    cachedUint8ArrayMemory0 = null;
+    wasm.__wbindgen_start();
+    return wasm;
+}
+
+async function __wbg_load(module, imports) {
+    if (typeof Response === 'function' && module instanceof Response) {
+        if (typeof WebAssembly.instantiateStreaming === 'function') {
+            try {
+                return await WebAssembly.instantiateStreaming(module, imports);
+            } catch (e) {
+                const validResponse = module.ok && expectedResponseType(module.type);
+
+                if (validResponse && module.headers.get('Content-Type') !== 'application/wasm') {
+                    console.warn("`WebAssembly.instantiateStreaming` failed because your server does not serve Wasm with `application/wasm` MIME type. Falling back to `WebAssembly.instantiate` which is slower. Original error:\n", e);
+
+                } else { throw e; }
+            }
+        }
+
+        const bytes = await module.arrayBuffer();
+        return await WebAssembly.instantiate(bytes, imports);
+    } else {
+        const instance = await WebAssembly.instantiate(module, imports);
+
+        if (instance instanceof WebAssembly.Instance) {
+            return { instance, module };
+        } else {
+            return instance;
+        }
+    }
+
+    function expectedResponseType(type) {
+        switch (type) {
+            case 'basic': case 'cors': case 'default': return true;
+        }
+        return false;
+    }
+}
+
+function initSync(module) {
+    if (wasm !== undefined) return wasm;
+
+
+    if (module !== undefined) {
+        if (Object.getPrototypeOf(module) === Object.prototype) {
+            ({module} = module)
+        } else {
+            console.warn('using deprecated parameters for `initSync()`; pass a single object instead')
+        }
+    }
+
+    const imports = __wbg_get_imports();
+    if (!(module instanceof WebAssembly.Module)) {
+        module = new WebAssembly.Module(module);
+    }
+    const instance = new WebAssembly.Instance(module, imports);
+    return __wbg_finalize_init(instance, module);
+}
+
+async function __wbg_init(module_or_path) {
+    if (wasm !== undefined) return wasm;
+
+
+    if (module_or_path !== undefined) {
+        if (Object.getPrototypeOf(module_or_path) === Object.prototype) {
+            ({module_or_path} = module_or_path)
+        } else {
+            console.warn('using deprecated parameters for the initialization function; pass a single object instead')
+        }
+    }
+
+    if (module_or_path === undefined) {
+        module_or_path = new URL('chematic_wasm_bg.wasm', import.meta.url);
+    }
+    const imports = __wbg_get_imports();
+
+    if (typeof module_or_path === 'string' || (typeof Request === 'function' && module_or_path instanceof Request) || (typeof URL === 'function' && module_or_path instanceof URL)) {
+        module_or_path = fetch(module_or_path);
+    }
+
+    const { instance, module } = await __wbg_load(await module_or_path, imports);
+
+    return __wbg_finalize_init(instance, module);
+}
+
+export { initSync, __wbg_init as default };