@kent-tokyo/chematic 0.1.90 → 0.2.10

package/README.md

@@ -96,6 +96,26 @@ const ifg = JSON.parse(identify_functional_groups(mol));
 console.log(ifg); // [{"atoms":[1,2,3],"types":"OC=O"}, ...]
 ```
 
+## Version History
+
+**v0.1.94** (2026-06-12):
+- SA Score corpus expanded: 188 FDA molecules (1415 unique fragments)
+- Enhanced fingerprints: True MHFP, True ERG, path FP with bond types
+- Full multi-sphere CIP stereochemistry for R/S assignment
+- InChI stereo layer round-trip support (tetrahedral and E/Z)
+
+**v0.1.93** (2026-06-12):
+- Full multi-sphere CIP priority rules
+- Correct stereochemistry assignment for complex chiral centers
+
+**v0.1.92** (2026-06-12):
+- InChI stereo layer parsing (tetrahedral `/t` and E/Z `/b`)
+- Path fingerprint with bond type interleaving
+
+**v0.1.91** (2026-06-12):
+- True MHFP (structural fragment hashing)
+- True ERG (Ertl 2017 functional group detection)
+
 ## Building from source
 
 ```sh

package/chematic_wasm.d.ts

@@ -23,6 +23,18 @@ export class ConformerHandle {
      * Returns the index of the newly added conformer.
      */
     add_minimized_conformer(): number;
+    /**
+     * 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.
+     */
+    cluster_conformers_json(rms_threshold: number): string;
     /**
      * Number of conformers currently stored.
      */
@@ -94,6 +106,47 @@ export class DepictOptions {
     set_width(w: number): void;
 }
 
+/**
+ * MinHash LSH index: insert MHFP fingerprints and query by approximate similarity.
+ *
+ * ```js
+ * const idx = new MhfpLshHandle(128);
+ * const i0 = idx.add_smiles("c1ccccc1");    // benzene → index 0
+ * const i1 = idx.add_smiles("Cc1ccccc1");   // toluene → index 1
+ * const hits = JSON.parse(idx.query_json("c1ccccc1", 0.5));
+ * // hits: [{index:0,similarity:1.0}, {index:1,similarity:0.xxx}]
+ * ```
+ */
+export class MhfpLshHandle {
+    free(): void;
+    [Symbol.dispose](): void;
+    /**
+     * Add a molecule by SMILES; returns its 0-based index in the index.
+     */
+    add_smiles(smiles: string): number;
+    /**
+     * True if the index contains no molecules.
+     */
+    is_empty(): boolean;
+    /**
+     * Number of molecules in the index.
+     */
+    len(): number;
+    /**
+     * Create a new LSH index for MHFP fingerprints with `num_hashes` hash lanes.
+     * Default band decomposition: 16 bands × (num_hashes / 16) rows.
+     * `num_hashes` must be a multiple of 16 (e.g. 128).
+     */
+    constructor(num_hashes: number);
+    /**
+     * Query by SMILES for all entries with similarity ≥ threshold.
+     *
+     * Returns a JSON array `[{"index":N,"similarity":0.xxx},...]` sorted by
+     * descending similarity.  Empty array `[]` when nothing qualifies.
+     */
+    query_json(query_smiles: string, threshold: number): string;
+}
+
 /**
  * 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.
@@ -106,6 +159,12 @@ export class MolHandle {
      * Number of aromatic rings (all ring atoms aromatic).
      */
     aromatic_ring_count(): number;
+    /**
+     * Assign CIP (R/S/E/Z) stereocenters and return JSON.
+     *
+     * Format: `{"centers":[{"atom":0,"code":"R"},{"atom":3,"code":"E"}]}`
+     */
+    assign_cip_json(): string;
     /**
      * Number of heavy atoms (explicit atoms in the graph; does not count implicit H).
      */
@@ -213,6 +272,21 @@ export class MolHandle {
      * Number of non-hydrogen heavy atoms.
      */
     heavy_atom_count(): number;
+    /**
+     * Isotope distribution as JSON.
+     *
+     * Returns `[{"mass":100.0,"abundance":0.9},...]` sorted by mass.
+     * `resolution`: m/z bin width in Da (e.g. `0.1` for nominal, `0.01` for high-res).
+     */
+    isotope_distribution_json(resolution: number): string;
+    /**
+     * Generate IUPAC systematic name for the molecule.
+     *
+     * Returns the name string on success, or an empty string when the
+     * structure is outside the supported naming scope (complex polycyclics,
+     * multi-functional groups, etc.).
+     */
+    iupac_name(): string;
     /**
      * Hall–Kier κ1 shape index.
      */
@@ -233,6 +307,19 @@ export class MolHandle {
      * Returns `true` if the molecule satisfies Lipinski's Rule of Five.
      */
     lipinski_passes(): boolean;
+    /**
+     * LogD (distribution coefficient) at a specific pH.
+     *
+     * Accounts for ionization state: neutral molecules return LogP unchanged,
+     * ionizable molecules are adjusted by log(neutral_fraction).
+     */
+    logd_at_ph(ph: number): number;
+    /**
+     * LogD profile across a pH range as JSON.
+     *
+     * Returns `[{"ph":0.0,"logd":2.5}, ...]` with `steps` evenly-spaced pH points.
+     */
+    logd_profile_json(ph_start: number, ph_end: number, steps: number): string;
     /**
      * Crippen–Wildman octanol/water partition coefficient (LogP).
      */
@@ -307,6 +394,12 @@ export class MolHandle {
      * Quantitative Estimate of Drug-likeness (QED); range [0, 1].
      */
     qed(): number;
+    /**
+     * Randić connectivity index (χ₀).
+     *
+     * χ₀ = Σ 1/√(d_i × d_j) over all bonds, where d is heavy-atom degree.
+     */
+    randic_index(): number;
     /**
      * Returns `true` if the molecule passes the REOS (Rapid Elimination Of Swill) filter.
      */
@@ -344,6 +437,10 @@ export class MolHandle {
      * Wiener topological index (sum of all pairwise shortest-path distances).
      */
     wiener_index(): number;
+    /**
+     * Zagreb index M1: Σ d_i² over all heavy atoms.
+     */
+    zagreb_index_m1(): number;
 }
 
 /**
@@ -412,6 +509,17 @@ export function butina_cluster_ecfp4_json(smiles_json: string, cutoff: number):
  */
 export function canonical_tautomer(mol: MolHandle): MolHandle;
 
+/**
+ * Compute the canonical tautomer with specific atoms blocked from H-transfer.
+ *
+ * `blocked_atom_indices_json`: JSON array of 0-based atom indices, e.g. `[0, 3]`.
+ * Any tautomer move whose donor, bridge, or acceptor is in the blocked set is suppressed.
+ *
+ * Returns canonical SMILES of the result, or `{"error":"..."}` on failure.
+ * Out-of-range indices are silently ignored (no effect).
+ */
+export function canonical_tautomer_with_blocked_atoms_json(mol: MolHandle, blocked_atom_indices_json: string): string;
+
 /**
  * Parse all molecular fragments from a CDXML string.
  *
@@ -552,6 +660,21 @@ export function depict_svg_grid_highlighted(smiles_block: string, cols: number,
  */
 export function detect_functional_groups(mol: MolHandle): string;
 
+/**
+ * Infer bond connectivity and bond orders from an XYZ-format string.
+ *
+ * Explicit hydrogen atoms must be present in the XYZ for reliable bond-order
+ * assignment (without H, carbonyl C=O cannot be distinguished from C-O).
+ *
+ * Returns JSON on success: `{"smiles":"CCO","atom_count":3,"bond_count":2}`.
+ * `atom_count` and `bond_count` refer to the heavy-atom skeleton (H removed).
+ *
+ * Returns JSON on error: `{"error":"molecule has 450 atoms; maximum is 300"}`.
+ *
+ * Safe: never freezes. All internal loops are O(n²). Capped at 300 atoms.
+ */
+export function determine_bonds_from_xyz_json(xyz_str: string): string;
+
 /**
  * Dice similarity between `a` and `b` using ECFP4 fingerprints.
  */
@@ -643,6 +766,14 @@ export function enumerate_stereo_isomers_json(mol: MolHandle): string;
  */
 export function enumerate_tautomers_json(mol: MolHandle): string;
 
+/**
+ * Compute ERG-style 315-element float histogram fingerprint.
+ * Returns JSON: {"len":315,"values":[f64,...]} or {"error":"..."}.
+ * Format: 21 pharmacophore-feature-pair × 15 distance bins with Gaussian fuzzing.
+ * See `chematic_fp::erg_vec` for details.
+ */
+export function erg_vec_json(mol: MolHandle): string;
+
 /**
  * Per-atom EState values as a JSON array of f64.
  *
@@ -905,6 +1036,14 @@ export function maxmin_picks_ecfp4_json(smiles_json: string, n: number): string;
  */
 export function mcs_smiles_json(smiles_json: string): string;
 
+/**
+ * MinHash fingerprint (128 hashes) as JSON.
+ *
+ * Returns `{"num_hashes":128,"hashes":[u64,...]}`.
+ * Use `tanimoto_mhfp_smiles` for direct SMILES-to-SMILES similarity.
+ */
+export function mhfp_hashes_json(mol: MolHandle): string;
+
 /**
  * Optimize molecular geometry using DREIDING force field.
  *
@@ -919,6 +1058,48 @@ export function mcs_smiles_json(smiles_json: string): string;
  */
 export function minimize_dreiding_json(mol: MolHandle): string;
 
+/**
+ * Minimize geometry using MMFF94 steepest descent (Halgren 1996 full parameters).
+ * Generates 3D coords internally if needed.
+ * Returns JSON: {"energy":E,"rmsd":R,"converged":true,"iterations":N} or {"error":"..."}.
+ */
+export function minimize_mmff94_json(mol: MolHandle, max_iter: number): string;
+
+/**
+ * Minimize geometry using MMFF94 L-BFGS (faster convergence than steepest descent).
+ * Returns JSON: {"energy":E,"rmsd":R,"converged":true,"iterations":N} or {"error":"..."}.
+ */
+export function minimize_mmff94_lbfgs_json(mol: MolHandle, max_iter: number): string;
+
+/**
+ * MMFF94 partial charges (BCI table, ±0.1e accuracy) as a JSON array of f64.
+ *
+ * Uses Bond Charge Increment (BCI) model (Halgren 1996) for 25 common bond types.
+ * Returns `[q0, q1, ..., qN]` — one value per heavy atom.
+ * Total charge equals the sum of formal charges (charge conserved).
+ */
+export function mmff94_charges_json(mol: MolHandle): string;
+
+/**
+ * Compute MMFF94-style atom-typed partial charges (improved over element-pair BCI).
+ * Returns JSON: {"charges":[f64,...]} or {"error":"..."}.
+ * Uses atom-type classification (Csp3/Ccarbonyl/Ohydroxyl/Oester/Nar/NarH etc.)
+ * for better accuracy (~±0.02e) vs element-pair BCI (~±0.05e).
+ */
+export function mmff94_charges_typed_json(mol: MolHandle): string;
+
+/**
+ * Compute MMFF94 energy breakdown for current rule-based 3D geometry.
+ * Returns JSON: {"bond":B,"angle":A,"torsion":T,"vdw":V,"elec":E,"total":X} or {"error":"..."}.
+ */
+export function mmff94_energy_breakdown_json(mol: MolHandle): string;
+
+/**
+ * Compute MMFF94 partial charges using numeric atom types (Halgren 1996 eq. 15).
+ * Returns JSON: {"charges":[-0.28,0.15,...]} or {"error":"..."}.
+ */
+export function mmff94_partial_charges_json(mol: MolHandle): string;
+
 /**
  * Find matched molecular pairs in a set of molecules as JSON.
  *
@@ -1442,6 +1623,22 @@ export function tanimoto_fcfp6(a: MolHandle, b: MolHandle): number;
  */
 export function tanimoto_maccs(a: MolHandle, b: MolHandle): number;
 
+/**
+ * Tanimoto-like similarity between two SMILES via MHFP (MinHash Jaccard approximation).
+ */
+export function tanimoto_mhfp_smiles(smi1: string, smi2: string): number;
+
+/**
+ * Compute ECFP4 Tanimoto similarity from one query SMILES to all db SMILES (dense output).
+ *
+ * `db_smiles_json`: JSON array of SMILES strings (max 1024 via WASM_MAX_BATCH_ITEMS).
+ *
+ * Returns a flat JSON array of f32 scores, one per db entry, e.g. `[0.12,0.0,0.85]`.
+ * No zero-filtering: the length always equals the number of db entries.
+ * Returns `"error:<msg>"` on parse failure or oversized input.
+ */
+export function tanimoto_row_json(query_smi: string, db_smiles_json: string): string;
+
 /**
  * Tanimoto similarity between two molecules given only SMILES strings (ECFP4).
  *
@@ -1491,6 +1688,23 @@ export function to_xyz(mol: MolHandle): string;
  */
 export function torsion_bitvec(mol: MolHandle): Uint8Array;
 
+/**
+ * Scan a torsion dihedral i-j-k-l from 0° to 360° in `steps` increments.
+ * Returns JSON array: [{"angle":0.0,"energy":E},...] or {"error":"..."}.
+ */
+export function torsion_scan_json(mol: MolHandle, i: number, j: number, k: number, l: number, steps: number): string;
+
+/**
+ * Virtual screen a query SMILES against a database of SMILES using ECFP4 Tanimoto.
+ *
+ * `db_smiles_json`: JSON array of SMILES strings (max 1024 via WASM_MAX_BATCH_ITEMS).
+ * `k`: number of top hits to return; clamped to db size if larger.
+ *
+ * Returns JSON: `{"results":[{"rank":1,"score":0.85,"smiles":"CCO","idx":42},...]}`.
+ * Returns `"error:<msg>"` on any parse failure or oversized input.
+ */
+export function virtual_screen_ecfp4_json(query_smi: string, db_smiles_json: string, k: number): string;
+
 /**
  * Compute WHIM descriptors (Weighted Holistic Invariant Molecular) from 3D coordinates.
  * Returns JSON array of 10 values: [L1, L2, L3, P1, P2, P3, ALPHA, BETA, GAMMA, DELTA]
@@ -1520,6 +1734,7 @@ export interface InitOutput {
     readonly memory: WebAssembly.Memory;
     readonly __wbg_conformerhandle_free: (a: number, b: number) => void;
     readonly __wbg_depictoptions_free: (a: number, b: number) => void;
+    readonly __wbg_mhfplshhandle_free: (a: number, b: number) => void;
     readonly __wbg_molhandle_free: (a: number, b: number) => void;
     readonly add_hydrogens: (a: number) => number;
     readonly atom_pair_bitvec: (a: number) => [number, number];
@@ -1530,10 +1745,12 @@ export interface InitOutput {
     readonly brics_fragments_json: (a: number) => [number, number];
     readonly butina_cluster_ecfp4_json: (a: number, b: number, c: number) => [number, number, number, number];
     readonly canonical_tautomer: (a: number) => number;
+    readonly canonical_tautomer_with_blocked_atoms_json: (a: number, b: number, c: number) => [number, number];
     readonly cdxml_to_smiles_json: (a: number, b: number) => [number, number, number, number];
     readonly cip_assignments_json: (a: number) => [number, number];
     readonly conformerhandle_add_generated_conformer: (a: number) => number;
     readonly conformerhandle_add_minimized_conformer: (a: number) => number;
+    readonly conformerhandle_cluster_conformers_json: (a: number, b: number) => [number, number];
     readonly conformerhandle_conformer_count: (a: number) => number;
     readonly conformerhandle_conformer_rmsd: (a: number, b: number, c: number) => number;
     readonly conformerhandle_conformer_rmsd_no_align: (a: number, b: number, c: number) => number;
@@ -1562,6 +1779,7 @@ export interface InitOutput {
     readonly depictoptions_set_show_atom_indices: (a: number, b: number) => void;
     readonly depictoptions_set_width: (a: number, b: number) => void;
     readonly detect_functional_groups: (a: number) => [number, number];
+    readonly determine_bonds_from_xyz_json: (a: number, b: number) => [number, number];
     readonly dice_ecfp4: (a: number, b: number) => number;
     readonly dice_ecfp6: (a: number, b: number) => number;
     readonly dice_maccs: (a: number, b: number) => number;
@@ -1573,6 +1791,7 @@ export interface InitOutput {
     readonly enumerate_library_2way: (a: number, b: number, c: number, d: number, e: number, f: number) => [number, number, number, number];
     readonly enumerate_stereo_isomers_json: (a: number) => [number, number, number, number];
     readonly enumerate_tautomers_json: (a: number) => [number, number];
+    readonly erg_vec_json: (a: number) => [number, number];
     readonly estate_indices_json: (a: number) => [number, number];
     readonly fcfp4_bitvec: (a: number) => [number, number];
     readonly fcfp6_bitvec: (a: number) => [number, number];
@@ -1602,7 +1821,19 @@ export interface InitOutput {
     readonly match_smarts_smiles: (a: number, b: number, c: number, d: number) => [number, number, number, number];
     readonly maxmin_picks_ecfp4_json: (a: number, b: number, c: number) => [number, number, number, number];
     readonly mcs_smiles_json: (a: number, b: number) => [number, number, number, number];
+    readonly mhfp_hashes_json: (a: number) => [number, number];
+    readonly mhfplshhandle_add_smiles: (a: number, b: number, c: number) => [number, number, number];
+    readonly mhfplshhandle_is_empty: (a: number) => number;
+    readonly mhfplshhandle_len: (a: number) => number;
+    readonly mhfplshhandle_new: (a: number) => number;
+    readonly mhfplshhandle_query_json: (a: number, b: number, c: number, d: number) => [number, number, number, number];
     readonly minimize_dreiding_json: (a: number) => [number, number];
+    readonly minimize_mmff94_json: (a: number, b: number) => [number, number];
+    readonly minimize_mmff94_lbfgs_json: (a: number, b: number) => [number, number];
+    readonly mmff94_charges_json: (a: number) => [number, number];
+    readonly mmff94_charges_typed_json: (a: number) => [number, number];
+    readonly mmff94_energy_breakdown_json: (a: number) => [number, number];
+    readonly mmff94_partial_charges_json: (a: number) => [number, number];
     readonly mmp_pairs_json: (a: number, b: number) => [number, number, number, number];
     readonly mol2_to_smiles: (a: number, b: number) => [number, number];
     readonly mol_block_coords_json: (a: number, b: number) => [number, number, number, number];
@@ -1621,6 +1852,7 @@ export interface InitOutput {
     readonly mol_with_bond_added: (a: number, b: number, c: number, d: number) => [number, number, number];
     readonly mol_with_bond_removed: (a: number, b: number) => [number, number, number];
     readonly molhandle_aromatic_ring_count: (a: number) => number;
+    readonly molhandle_assign_cip_json: (a: number) => [number, number];
     readonly molhandle_bertz_ct: (a: number) => number;
     readonly molhandle_bond_count: (a: number) => number;
     readonly molhandle_canonical_smiles: (a: number) => [number, number];
@@ -1646,11 +1878,15 @@ export interface InitOutput {
     readonly molhandle_hba_count: (a: number) => number;
     readonly molhandle_hbd_count: (a: number) => number;
     readonly molhandle_heavy_atom_count: (a: number) => number;
+    readonly molhandle_isotope_distribution_json: (a: number, b: number) => [number, number];
+    readonly molhandle_iupac_name: (a: number) => [number, number];
     readonly molhandle_kappa1: (a: number) => number;
     readonly molhandle_kappa2: (a: number) => number;
     readonly molhandle_kappa3: (a: number) => number;
     readonly molhandle_labute_asa: (a: number) => number;
     readonly molhandle_lipinski_passes: (a: number) => number;
+    readonly molhandle_logd_at_ph: (a: number, b: number) => number;
+    readonly molhandle_logd_profile_json: (a: number, b: number, c: number, d: number) => [number, number];
     readonly molhandle_logp_crippen: (a: number) => number;
     readonly molhandle_max_estate: (a: number) => number;
     readonly molhandle_min_estate: (a: number) => number;
@@ -1669,6 +1905,7 @@ export interface InitOutput {
     readonly molhandle_num_unspecified_stereocenters: (a: number) => number;
     readonly molhandle_pains_passes: (a: number) => number;
     readonly molhandle_qed: (a: number) => number;
+    readonly molhandle_randic_index: (a: number) => number;
     readonly molhandle_reos_passes: (a: number) => number;
     readonly molhandle_ring_count: (a: number) => number;
     readonly molhandle_rotatable_bond_count: (a: number) => number;
@@ -1678,6 +1915,7 @@ export interface InitOutput {
     readonly molhandle_tpsa: (a: number) => number;
     readonly molhandle_veber_passes: (a: number) => number;
     readonly molhandle_wiener_index: (a: number) => number;
+    readonly molhandle_zagreb_index_m1: (a: number) => number;
     readonly mqn_json: (a: number) => [number, number];
     readonly mr_per_atom_json: (a: number) => [number, number];
     readonly murcko_scaffold: (a: number) => number;
@@ -1721,6 +1959,8 @@ export interface InitOutput {
     readonly tanimoto_fcfp4: (a: number, b: number) => number;
     readonly tanimoto_fcfp6: (a: number, b: number) => number;
     readonly tanimoto_maccs: (a: number, b: number) => number;
+    readonly tanimoto_mhfp_smiles: (a: number, b: number, c: number, d: number) => [number, number, number];
+    readonly tanimoto_row_json: (a: number, b: number, c: number, d: number) => [number, number];
     readonly tanimoto_smiles: (a: number, b: number, c: number, d: number) => [number, number, number];
     readonly tanimoto_topo_path: (a: number, b: number) => number;
     readonly tanimoto_torsion: (a: number, b: number) => number;
@@ -1729,6 +1969,8 @@ export interface InitOutput {
     readonly to_mol_v3000_block: (a: number) => [number, number];
     readonly to_xyz: (a: number) => [number, number];
     readonly torsion_bitvec: (a: number) => [number, number];
+    readonly torsion_scan_json: (a: number, b: number, c: number, d: number, e: number, f: number) => [number, number];
+    readonly virtual_screen_ecfp4_json: (a: number, b: number, c: number, d: number, e: number) => [number, number];
     readonly whim_descriptors_json: (a: number) => [number, number];
     readonly whim_getaway_combined_json: (a: number) => [number, number];
     readonly write_smiles: (a: number) => [number, number];

package/chematic_wasm.js

@@ -38,6 +38,31 @@ export class ConformerHandle {
         const ret = wasm.conformerhandle_add_minimized_conformer(this.__wbg_ptr);
         return ret >>> 0;
     }
+    /**
+     * 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.
+     * @param {number} rms_threshold
+     * @returns {string}
+     */
+    cluster_conformers_json(rms_threshold) {
+        let deferred1_0;
+        let deferred1_1;
+        try {
+            const ret = wasm.conformerhandle_cluster_conformers_json(this.__wbg_ptr, rms_threshold);
+            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 conformers currently stored.
      * @returns {number}
@@ -239,6 +264,102 @@ export class DepictOptions {
 }
 if (Symbol.dispose) DepictOptions.prototype[Symbol.dispose] = DepictOptions.prototype.free;
 
+/**
+ * MinHash LSH index: insert MHFP fingerprints and query by approximate similarity.
+ *
+ * ```js
+ * const idx = new MhfpLshHandle(128);
+ * const i0 = idx.add_smiles("c1ccccc1");    // benzene → index 0
+ * const i1 = idx.add_smiles("Cc1ccccc1");   // toluene → index 1
+ * const hits = JSON.parse(idx.query_json("c1ccccc1", 0.5));
+ * // hits: [{index:0,similarity:1.0}, {index:1,similarity:0.xxx}]
+ * ```
+ */
+export class MhfpLshHandle {
+    __destroy_into_raw() {
+        const ptr = this.__wbg_ptr;
+        this.__wbg_ptr = 0;
+        MhfpLshHandleFinalization.unregister(this);
+        return ptr;
+    }
+    free() {
+        const ptr = this.__destroy_into_raw();
+        wasm.__wbg_mhfplshhandle_free(ptr, 0);
+    }
+    /**
+     * Add a molecule by SMILES; returns its 0-based index in the index.
+     * @param {string} smiles
+     * @returns {number}
+     */
+    add_smiles(smiles) {
+        const ptr0 = passStringToWasm0(smiles, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ret = wasm.mhfplshhandle_add_smiles(this.__wbg_ptr, ptr0, len0);
+        if (ret[2]) {
+            throw takeFromExternrefTable0(ret[1]);
+        }
+        return ret[0] >>> 0;
+    }
+    /**
+     * True if the index contains no molecules.
+     * @returns {boolean}
+     */
+    is_empty() {
+        const ret = wasm.mhfplshhandle_is_empty(this.__wbg_ptr);
+        return ret !== 0;
+    }
+    /**
+     * Number of molecules in the index.
+     * @returns {number}
+     */
+    len() {
+        const ret = wasm.mhfplshhandle_len(this.__wbg_ptr);
+        return ret >>> 0;
+    }
+    /**
+     * Create a new LSH index for MHFP fingerprints with `num_hashes` hash lanes.
+     * Default band decomposition: 16 bands × (num_hashes / 16) rows.
+     * `num_hashes` must be a multiple of 16 (e.g. 128).
+     * @param {number} num_hashes
+     */
+    constructor(num_hashes) {
+        const ret = wasm.mhfplshhandle_new(num_hashes);
+        this.__wbg_ptr = ret;
+        MhfpLshHandleFinalization.register(this, this.__wbg_ptr, this);
+        return this;
+    }
+    /**
+     * Query by SMILES for all entries with similarity ≥ threshold.
+     *
+     * Returns a JSON array `[{"index":N,"similarity":0.xxx},...]` sorted by
+     * descending similarity.  Empty array `[]` when nothing qualifies.
+     * @param {string} query_smiles
+     * @param {number} threshold
+     * @returns {string}
+     */
+    query_json(query_smiles, threshold) {
+        let deferred3_0;
+        let deferred3_1;
+        try {
+            const ptr0 = passStringToWasm0(query_smiles, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+            const len0 = WASM_VECTOR_LEN;
+            const ret = wasm.mhfplshhandle_query_json(this.__wbg_ptr, ptr0, len0, threshold);
+            var ptr2 = ret[0];
+            var len2 = ret[1];
+            if (ret[3]) {
+                ptr2 = 0; len2 = 0;
+                throw takeFromExternrefTable0(ret[2]);
+            }
+            deferred3_0 = ptr2;
+            deferred3_1 = len2;
+            return getStringFromWasm0(ptr2, len2);
+        } finally {
+            wasm.__wbindgen_free(deferred3_0, deferred3_1, 1);
+        }
+    }
+}
+if (Symbol.dispose) MhfpLshHandle.prototype[Symbol.dispose] = MhfpLshHandle.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.
@@ -268,6 +389,24 @@ export class MolHandle {
         const ret = wasm.molhandle_aromatic_ring_count(this.__wbg_ptr);
         return ret >>> 0;
     }
+    /**
+     * Assign CIP (R/S/E/Z) stereocenters and return JSON.
+     *
+     * Format: `{"centers":[{"atom":0,"code":"R"},{"atom":3,"code":"E"}]}`
+     * @returns {string}
+     */
+    assign_cip_json() {
+        let deferred1_0;
+        let deferred1_1;
+        try {
+            const ret = wasm.molhandle_assign_cip_json(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);
+        }
+    }
     /**
      * Number of heavy atoms (explicit atoms in the graph; does not count implicit H).
      * @returns {number}
@@ -515,6 +654,46 @@ export class MolHandle {
         const ret = wasm.molhandle_heavy_atom_count(this.__wbg_ptr);
         return ret >>> 0;
     }
+    /**
+     * Isotope distribution as JSON.
+     *
+     * Returns `[{"mass":100.0,"abundance":0.9},...]` sorted by mass.
+     * `resolution`: m/z bin width in Da (e.g. `0.1` for nominal, `0.01` for high-res).
+     * @param {number} resolution
+     * @returns {string}
+     */
+    isotope_distribution_json(resolution) {
+        let deferred1_0;
+        let deferred1_1;
+        try {
+            const ret = wasm.molhandle_isotope_distribution_json(this.__wbg_ptr, resolution);
+            deferred1_0 = ret[0];
+            deferred1_1 = ret[1];
+            return getStringFromWasm0(ret[0], ret[1]);
+        } finally {
+            wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
+        }
+    }
+    /**
+     * Generate IUPAC systematic name for the molecule.
+     *
+     * Returns the name string on success, or an empty string when the
+     * structure is outside the supported naming scope (complex polycyclics,
+     * multi-functional groups, etc.).
+     * @returns {string}
+     */
+    iupac_name() {
+        let deferred1_0;
+        let deferred1_1;
+        try {
+            const ret = wasm.molhandle_iupac_name(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);
+        }
+    }
     /**
      * Hall–Kier κ1 shape index.
      * @returns {number}
@@ -555,6 +734,39 @@ export class MolHandle {
         const ret = wasm.molhandle_lipinski_passes(this.__wbg_ptr);
         return ret !== 0;
     }
+    /**
+     * LogD (distribution coefficient) at a specific pH.
+     *
+     * Accounts for ionization state: neutral molecules return LogP unchanged,
+     * ionizable molecules are adjusted by log(neutral_fraction).
+     * @param {number} ph
+     * @returns {number}
+     */
+    logd_at_ph(ph) {
+        const ret = wasm.molhandle_logd_at_ph(this.__wbg_ptr, ph);
+        return ret;
+    }
+    /**
+     * LogD profile across a pH range as JSON.
+     *
+     * Returns `[{"ph":0.0,"logd":2.5}, ...]` with `steps` evenly-spaced pH points.
+     * @param {number} ph_start
+     * @param {number} ph_end
+     * @param {number} steps
+     * @returns {string}
+     */
+    logd_profile_json(ph_start, ph_end, steps) {
+        let deferred1_0;
+        let deferred1_1;
+        try {
+            const ret = wasm.molhandle_logd_profile_json(this.__wbg_ptr, ph_start, ph_end, steps);
+            deferred1_0 = ret[0];
+            deferred1_1 = ret[1];
+            return getStringFromWasm0(ret[0], ret[1]);
+        } finally {
+            wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
+        }
+    }
     /**
      * Crippen–Wildman octanol/water partition coefficient (LogP).
      * @returns {number}
@@ -710,6 +922,16 @@ export class MolHandle {
         const ret = wasm.molhandle_qed(this.__wbg_ptr);
         return ret;
     }
+    /**
+     * Randić connectivity index (χ₀).
+     *
+     * χ₀ = Σ 1/√(d_i × d_j) over all bonds, where d is heavy-atom degree.
+     * @returns {number}
+     */
+    randic_index() {
+        const ret = wasm.molhandle_randic_index(this.__wbg_ptr);
+        return ret;
+    }
     /**
      * Returns `true` if the molecule passes the REOS (Rapid Elimination Of Swill) filter.
      * @returns {boolean}
@@ -799,6 +1021,14 @@ export class MolHandle {
         const ret = wasm.molhandle_wiener_index(this.__wbg_ptr);
         return ret;
     }
+    /**
+     * Zagreb index M1: Σ d_i² over all heavy atoms.
+     * @returns {number}
+     */
+    zagreb_index_m1() {
+        const ret = wasm.molhandle_zagreb_index_m1(this.__wbg_ptr);
+        return ret >>> 0;
+    }
 }
 if (Symbol.dispose) MolHandle.prototype[Symbol.dispose] = MolHandle.prototype.free;
 
@@ -973,6 +1203,34 @@ export function canonical_tautomer(mol) {
     return MolHandle.__wrap(ret);
 }
 
+/**
+ * Compute the canonical tautomer with specific atoms blocked from H-transfer.
+ *
+ * `blocked_atom_indices_json`: JSON array of 0-based atom indices, e.g. `[0, 3]`.
+ * Any tautomer move whose donor, bridge, or acceptor is in the blocked set is suppressed.
+ *
+ * Returns canonical SMILES of the result, or `{"error":"..."}` on failure.
+ * Out-of-range indices are silently ignored (no effect).
+ * @param {MolHandle} mol
+ * @param {string} blocked_atom_indices_json
+ * @returns {string}
+ */
+export function canonical_tautomer_with_blocked_atoms_json(mol, blocked_atom_indices_json) {
+    let deferred2_0;
+    let deferred2_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ptr0 = passStringToWasm0(blocked_atom_indices_json, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ret = wasm.canonical_tautomer_with_blocked_atoms_json(mol.__wbg_ptr, ptr0, len0);
+        deferred2_0 = ret[0];
+        deferred2_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred2_0, deferred2_1, 1);
+    }
+}
+
 /**
  * Parse all molecular fragments from a CDXML string.
  *
@@ -1326,6 +1584,36 @@ export function detect_functional_groups(mol) {
     }
 }
 
+/**
+ * Infer bond connectivity and bond orders from an XYZ-format string.
+ *
+ * Explicit hydrogen atoms must be present in the XYZ for reliable bond-order
+ * assignment (without H, carbonyl C=O cannot be distinguished from C-O).
+ *
+ * Returns JSON on success: `{"smiles":"CCO","atom_count":3,"bond_count":2}`.
+ * `atom_count` and `bond_count` refer to the heavy-atom skeleton (H removed).
+ *
+ * Returns JSON on error: `{"error":"molecule has 450 atoms; maximum is 300"}`.
+ *
+ * Safe: never freezes. All internal loops are O(n²). Capped at 300 atoms.
+ * @param {string} xyz_str
+ * @returns {string}
+ */
+export function determine_bonds_from_xyz_json(xyz_str) {
+    let deferred2_0;
+    let deferred2_1;
+    try {
+        const ptr0 = passStringToWasm0(xyz_str, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ret = wasm.determine_bonds_from_xyz_json(ptr0, len0);
+        deferred2_0 = ret[0];
+        deferred2_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred2_0, deferred2_1, 1);
+    }
+}
+
 /**
  * Dice similarity between `a` and `b` using ECFP4 fingerprints.
  * @param {MolHandle} a
@@ -1547,6 +1835,28 @@ export function enumerate_tautomers_json(mol) {
     }
 }
 
+/**
+ * Compute ERG-style 315-element float histogram fingerprint.
+ * Returns JSON: {"len":315,"values":[f64,...]} or {"error":"..."}.
+ * Format: 21 pharmacophore-feature-pair × 15 distance bins with Gaussian fuzzing.
+ * See `chematic_fp::erg_vec` for details.
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function erg_vec_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.erg_vec_json(mol.__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);
+    }
+}
+
 /**
  * Per-atom EState values as a JSON array of f64.
  *
@@ -2236,6 +2546,28 @@ export function mcs_smiles_json(smiles_json) {
     }
 }
 
+/**
+ * MinHash fingerprint (128 hashes) as JSON.
+ *
+ * Returns `{"num_hashes":128,"hashes":[u64,...]}`.
+ * Use `tanimoto_mhfp_smiles` for direct SMILES-to-SMILES similarity.
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function mhfp_hashes_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.mhfp_hashes_json(mol.__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);
+    }
+}
+
 /**
  * Optimize molecular geometry using DREIDING force field.
  *
@@ -2264,6 +2596,134 @@ export function minimize_dreiding_json(mol) {
     }
 }
 
+/**
+ * Minimize geometry using MMFF94 steepest descent (Halgren 1996 full parameters).
+ * Generates 3D coords internally if needed.
+ * Returns JSON: {"energy":E,"rmsd":R,"converged":true,"iterations":N} or {"error":"..."}.
+ * @param {MolHandle} mol
+ * @param {number} max_iter
+ * @returns {string}
+ */
+export function minimize_mmff94_json(mol, max_iter) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.minimize_mmff94_json(mol.__wbg_ptr, max_iter);
+        deferred1_0 = ret[0];
+        deferred1_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
+    }
+}
+
+/**
+ * Minimize geometry using MMFF94 L-BFGS (faster convergence than steepest descent).
+ * Returns JSON: {"energy":E,"rmsd":R,"converged":true,"iterations":N} or {"error":"..."}.
+ * @param {MolHandle} mol
+ * @param {number} max_iter
+ * @returns {string}
+ */
+export function minimize_mmff94_lbfgs_json(mol, max_iter) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.minimize_mmff94_lbfgs_json(mol.__wbg_ptr, max_iter);
+        deferred1_0 = ret[0];
+        deferred1_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
+    }
+}
+
+/**
+ * MMFF94 partial charges (BCI table, ±0.1e accuracy) as a JSON array of f64.
+ *
+ * Uses Bond Charge Increment (BCI) model (Halgren 1996) for 25 common bond types.
+ * Returns `[q0, q1, ..., qN]` — one value per heavy atom.
+ * Total charge equals the sum of formal charges (charge conserved).
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function mmff94_charges_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.mmff94_charges_json(mol.__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);
+    }
+}
+
+/**
+ * Compute MMFF94-style atom-typed partial charges (improved over element-pair BCI).
+ * Returns JSON: {"charges":[f64,...]} or {"error":"..."}.
+ * Uses atom-type classification (Csp3/Ccarbonyl/Ohydroxyl/Oester/Nar/NarH etc.)
+ * for better accuracy (~±0.02e) vs element-pair BCI (~±0.05e).
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function mmff94_charges_typed_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.mmff94_charges_typed_json(mol.__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);
+    }
+}
+
+/**
+ * Compute MMFF94 energy breakdown for current rule-based 3D geometry.
+ * Returns JSON: {"bond":B,"angle":A,"torsion":T,"vdw":V,"elec":E,"total":X} or {"error":"..."}.
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function mmff94_energy_breakdown_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.mmff94_energy_breakdown_json(mol.__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);
+    }
+}
+
+/**
+ * Compute MMFF94 partial charges using numeric atom types (Halgren 1996 eq. 15).
+ * Returns JSON: {"charges":[-0.28,0.15,...]} or {"error":"..."}.
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function mmff94_partial_charges_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.mmff94_partial_charges_json(mol.__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);
+    }
+}
+
 /**
  * Find matched molecular pairs in a set of molecules as JSON.
  *
@@ -3713,6 +4173,53 @@ export function tanimoto_maccs(a, b) {
     return ret;
 }
 
+/**
+ * Tanimoto-like similarity between two SMILES via MHFP (MinHash Jaccard approximation).
+ * @param {string} smi1
+ * @param {string} smi2
+ * @returns {number}
+ */
+export function tanimoto_mhfp_smiles(smi1, smi2) {
+    const ptr0 = passStringToWasm0(smi1, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+    const len0 = WASM_VECTOR_LEN;
+    const ptr1 = passStringToWasm0(smi2, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+    const len1 = WASM_VECTOR_LEN;
+    const ret = wasm.tanimoto_mhfp_smiles(ptr0, len0, ptr1, len1);
+    if (ret[2]) {
+        throw takeFromExternrefTable0(ret[1]);
+    }
+    return ret[0];
+}
+
+/**
+ * Compute ECFP4 Tanimoto similarity from one query SMILES to all db SMILES (dense output).
+ *
+ * `db_smiles_json`: JSON array of SMILES strings (max 1024 via WASM_MAX_BATCH_ITEMS).
+ *
+ * Returns a flat JSON array of f32 scores, one per db entry, e.g. `[0.12,0.0,0.85]`.
+ * No zero-filtering: the length always equals the number of db entries.
+ * Returns `"error:<msg>"` on parse failure or oversized input.
+ * @param {string} query_smi
+ * @param {string} db_smiles_json
+ * @returns {string}
+ */
+export function tanimoto_row_json(query_smi, db_smiles_json) {
+    let deferred3_0;
+    let deferred3_1;
+    try {
+        const ptr0 = passStringToWasm0(query_smi, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ptr1 = passStringToWasm0(db_smiles_json, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len1 = WASM_VECTOR_LEN;
+        const ret = wasm.tanimoto_row_json(ptr0, len0, ptr1, len1);
+        deferred3_0 = ret[0];
+        deferred3_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred3_0, deferred3_1, 1);
+    }
+}
+
 /**
  * Tanimoto similarity between two molecules given only SMILES strings (ECFP4).
  *
@@ -3855,6 +4362,61 @@ export function torsion_bitvec(mol) {
     return v1;
 }
 
+/**
+ * Scan a torsion dihedral i-j-k-l from 0° to 360° in `steps` increments.
+ * Returns JSON array: [{"angle":0.0,"energy":E},...] or {"error":"..."}.
+ * @param {MolHandle} mol
+ * @param {number} i
+ * @param {number} j
+ * @param {number} k
+ * @param {number} l
+ * @param {number} steps
+ * @returns {string}
+ */
+export function torsion_scan_json(mol, i, j, k, l, steps) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.torsion_scan_json(mol.__wbg_ptr, i, j, k, l, steps);
+        deferred1_0 = ret[0];
+        deferred1_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred1_0, deferred1_1, 1);
+    }
+}
+
+/**
+ * Virtual screen a query SMILES against a database of SMILES using ECFP4 Tanimoto.
+ *
+ * `db_smiles_json`: JSON array of SMILES strings (max 1024 via WASM_MAX_BATCH_ITEMS).
+ * `k`: number of top hits to return; clamped to db size if larger.
+ *
+ * Returns JSON: `{"results":[{"rank":1,"score":0.85,"smiles":"CCO","idx":42},...]}`.
+ * Returns `"error:<msg>"` on any parse failure or oversized input.
+ * @param {string} query_smi
+ * @param {string} db_smiles_json
+ * @param {number} k
+ * @returns {string}
+ */
+export function virtual_screen_ecfp4_json(query_smi, db_smiles_json, k) {
+    let deferred3_0;
+    let deferred3_1;
+    try {
+        const ptr0 = passStringToWasm0(query_smi, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ptr1 = passStringToWasm0(db_smiles_json, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len1 = WASM_VECTOR_LEN;
+        const ret = wasm.virtual_screen_ecfp4_json(ptr0, len0, ptr1, len1, k);
+        deferred3_0 = ret[0];
+        deferred3_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred3_0, deferred3_1, 1);
+    }
+}
+
 /**
  * Compute WHIM descriptors (Weighted Holistic Invariant Molecular) from 3D coordinates.
  * Returns JSON array of 10 values: [L1, L2, L3, P1, P2, P3, ALPHA, BETA, GAMMA, DELTA]
@@ -3990,6 +4552,9 @@ const ConformerHandleFinalization = (typeof FinalizationRegistry === 'undefined'
 const DepictOptionsFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_depictoptions_free(ptr, 1));
+const MhfpLshHandleFinalization = (typeof FinalizationRegistry === 'undefined')
+    ? { register: () => {}, unregister: () => {} }
+    : new FinalizationRegistry(ptr => wasm.__wbg_mhfplshhandle_free(ptr, 1));
 const MolHandleFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_molhandle_free(ptr, 1));

package/package.json

@@ -5,7 +5,7 @@
     "kent-tokyo <kent-tokyo@users.noreply.github.com>"
   ],
   "description": "WebAssembly bindings for chematic — use chematic from JavaScript/TypeScript",
-  "version": "0.1.90",
+  "version": "0.2.10",
   "license": "MIT OR Apache-2.0",
   "repository": {
     "type": "git",