@kent-tokyo/chematic 0.1.37 → 0.1.89

package/chematic_wasm.d.ts

@@ -162,6 +162,11 @@ export class MolHandle {
      * Kier–Hall χ4v valence-weighted connectivity index.
      */
     chi4v(): number;
+    /**
+     * 2D PNG depiction (rasterized from SVG).
+     * Returns PNG data as base64-encoded string for embedding in HTML/JS.
+     */
+    depict_png(): Uint8Array;
     /**
      * 2D SVG depiction of the molecule (CPK coloring).
      */
@@ -351,6 +356,17 @@ export function add_hydrogens(mol: MolHandle): MolHandle;
  */
 export function atom_pair_bitvec(mol: MolHandle): Uint8Array;
 
+/**
+ * AutoCorr2D descriptor (7 values: topological distance lags 1-7).
+ */
+export function autocorr_2d_json(mol: MolHandle): string;
+
+/**
+ * AutoCorr3D descriptor (8 values: Euclidean distance bins 1-8 Å).
+ * Requires 3D coordinates (generated automatically).
+ */
+export function autocorr_3d_json(mol: MolHandle): string;
+
 /**
  * Check whether a reaction SMILES is atom-balanced.
  *
@@ -595,6 +611,18 @@ export function ecfp6_bitvec_with_chirality(mol: MolHandle, use_chirality: boole
  */
 export function ecfp_bitvec_custom(mol: MolHandle, radius: number, nbits: number, use_chirality: boolean): Uint8Array;
 
+/**
+ * Enumerate a combinatorial library from a SMIRKS template and two fragment sets.
+ *
+ * Generates all products by combining every scaffold with every building block.
+ * Input format: `scaffolds_smiles` and `building_blocks_smiles` are pipe-delimited
+ * SMILES strings (e.g., `"c1ccccc1|Cc1ccccc1"`).
+ *
+ * Returns JSON array of product SMILES strings.
+ * Example: `enumerate_library_2way("[C:1][Cl].[C:2][NH2]>>[C:1]N[C:2]", "c1ccccc1|Cc1ccccc1", "NCc1ccccc1|NCC")`
+ */
+export function enumerate_library_2way(template: string, scaffolds_smiles: string, building_blocks_smiles: string): string;
+
 /**
  * Enumerate all stereoisomers arising from unspecified tetrahedral stereocenters.
  *
@@ -646,6 +674,18 @@ export function find_reaction_center_json(reaction_smiles: string): string;
  */
 export function gasteiger_charges_json(mol: MolHandle): string;
 
+/**
+ * Generate 3D coordinates using ETKDG and minimize with DREIDING force field.
+ */
+export function generate_3d_etkdg_minimized_pdb(mol: MolHandle): string;
+
+/**
+ * Generate 3D coordinates using ETKDG (torsion angle preferences) and return PDB block.
+ * ETKDG produces higher-quality conformations than rule-based DG by applying
+ * experimental torsion angle preferences to common structural patterns.
+ */
+export function generate_3d_etkdg_pdb(mol: MolHandle): string;
+
 /**
  * Generate 3D coordinates from SMILES (raw distance geometry, no minimization).
  * Returns PDB format string with atoms positioned in 3D space.
@@ -769,6 +809,14 @@ export function get_descriptors_json(mol: MolHandle): string;
  */
 export function get_dihedral_json(smiles: string, a: number, b: number, c: number, d: number): any;
 
+/**
+ * Compute GETAWAY descriptors (GEometric, Topologic And wAveleT descriptors) from 3D coordinates.
+ * Returns JSON array of 9 values: [G1, G2, G3, D1, D2, D3, T, V, A]
+ * where G* = geometric autocorrelations (lag-1,2,3), D* = topologic distances,
+ * T = total pairwise distance, V = bounding-box volume, A = anisotropy ratio.
+ */
+export function getaway_descriptors_json(mol: MolHandle): string;
+
 /**
  * Identify functional groups. Returns a JSON array of objects:
  * `[{"atoms":[0,2,3],"type":"C,N,O"}, …]`
@@ -1027,6 +1075,11 @@ export function mol_with_bond_removed(mol: MolHandle, idx: number): MolHandle;
  */
 export function molecule_report_json(smiles: string): string;
 
+/**
+ * MQN descriptor (42 integer values: Molecular Quantum Numbers).
+ */
+export function mqn_json(mol: MolHandle): string;
+
 /**
  * Per-atom molar refractivity contributions as a JSON array of f64.
  */
@@ -1105,6 +1158,24 @@ export function parse_smiles(s: string): MolHandle;
  */
 export function peoe_vsa_json(mol: MolHandle): string;
 
+/**
+ * Detect pharmacophore features for virtual screening and lead optimization.
+ * Returns JSON array of features: [{type, atom_idx, neighbor_count}, ...]
+ */
+export function pharmacophore_features_json(mol: MolHandle): string;
+
+/**
+ * Compute 2D pharmacophore fingerprint (2048 bits) as a JSON feature count summary.
+ * Returns simplified JSON with feature type counts: {Donor, Acceptor, Aromatic, Hydrophobic, Positive, Negative}
+ */
+export function pharmacophore_fp_2d_summary(mol: MolHandle): string;
+
+/**
+ * Compute 3D pharmacophore fingerprint from generated 3D coordinates.
+ * Returns simplified JSON with feature type counts (3D-aware version).
+ */
+export function pharmacophore_fp_3d_summary(mol: MolHandle): string;
+
 /**
  * Generate `count` random SMILES from a SMILES string using the given seed.
  * Atoms are permuted based on xorshift64 RNG. Each variant should parse back
@@ -1151,6 +1222,12 @@ export function remove_hydrogens(mol: MolHandle): MolHandle;
  */
 export function rgroup_decompose_json(smiles_json: string, core_smarts: string): string;
 
+/**
+ * Ring family classification and detection as JSON.
+ * Returns an array of ring families with their atoms, ring indices, and topology kind.
+ */
+export function ring_families_json(mol: MolHandle): string;
+
 /**
  * Run molecular dynamics simulation and return trajectory as JSON.
  *
@@ -1414,6 +1491,20 @@ export function to_xyz(mol: MolHandle): string;
  */
 export function torsion_bitvec(mol: MolHandle): Uint8Array;
 
+/**
+ * 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]
+ * where L* = inertia tensor eigenvalues, P* = principal moments, ALPHA = sum of moments,
+ * BETA = average pairwise interaction, GAMMA = geometric mean, DELTA = anisotropy.
+ */
+export function whim_descriptors_json(mol: MolHandle): string;
+
+/**
+ * Compute combined WHIM + GETAWAY descriptors (19 values total) as JSON array.
+ * Useful for ML pipelines requiring both shape and topologic features.
+ */
+export function whim_getaway_combined_json(mol: MolHandle): string;
+
 /**
  * Non-canonical SMILES for `mol`.
  *
@@ -1432,6 +1523,8 @@ export interface InitOutput {
     readonly __wbg_molhandle_free: (a: number, b: number) => void;
     readonly add_hydrogens: (a: number) => number;
     readonly atom_pair_bitvec: (a: number) => [number, number];
+    readonly autocorr_2d_json: (a: number) => [number, number];
+    readonly autocorr_3d_json: (a: number) => [number, number];
     readonly balance_check_json: (a: number, b: number) => [number, number];
     readonly brics_fragment_count: (a: number) => number;
     readonly brics_fragments_json: (a: number) => [number, number];
@@ -1477,6 +1570,7 @@ export interface InitOutput {
     readonly ecfp6_bitvec: (a: number) => [number, number];
     readonly ecfp6_bitvec_with_chirality: (a: number, b: number) => [number, number];
     readonly ecfp_bitvec_custom: (a: number, b: number, c: number, d: number) => [number, number];
+    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 estate_indices_json: (a: number) => [number, number];
@@ -1484,6 +1578,8 @@ export interface InitOutput {
     readonly fcfp6_bitvec: (a: number) => [number, number];
     readonly find_reaction_center_json: (a: number, b: number) => [number, number];
     readonly gasteiger_charges_json: (a: number) => [number, number];
+    readonly generate_3d_etkdg_minimized_pdb: (a: number) => [number, number];
+    readonly generate_3d_etkdg_pdb: (a: number) => [number, number];
     readonly generate_3d_minimized_pdb: (a: number) => [number, number];
     readonly generate_3d_pdb: (a: number) => [number, number];
     readonly generic_murcko_scaffold: (a: number) => number;
@@ -1493,6 +1589,7 @@ export interface InitOutput {
     readonly get_bond_length_json: (a: number, b: number, c: number, d: number) => number;
     readonly get_descriptors_json: (a: number) => [number, number];
     readonly get_dihedral_json: (a: number, b: number, c: number, d: number, e: number, f: number) => any;
+    readonly getaway_descriptors_json: (a: number) => [number, number];
     readonly identify_functional_groups: (a: number) => [number, number];
     readonly inchi_from_smiles: (a: number, b: number) => [number, number];
     readonly inchikey_from_smiles: (a: number, b: number) => [number, number];
@@ -1537,6 +1634,7 @@ export interface InitOutput {
     readonly molhandle_chi3v: (a: number) => number;
     readonly molhandle_chi4: (a: number) => number;
     readonly molhandle_chi4v: (a: number) => number;
+    readonly molhandle_depict_png: (a: number) => [number, number];
     readonly molhandle_depict_svg: (a: number) => [number, number];
     readonly molhandle_depict_svg_opts: (a: number, b: number) => [number, number];
     readonly molhandle_egan_passes: (a: number) => number;
@@ -1580,6 +1678,7 @@ export interface InitOutput {
     readonly molhandle_tpsa: (a: number) => number;
     readonly molhandle_veber_passes: (a: number) => number;
     readonly molhandle_wiener_index: (a: number) => number;
+    readonly mqn_json: (a: number) => [number, number];
     readonly mr_per_atom_json: (a: number) => [number, number];
     readonly murcko_scaffold: (a: number) => number;
     readonly nearest_neighbors_json: (a: number, b: number, c: number, d: number, e: number) => [number, number];
@@ -1591,9 +1690,13 @@ export interface InitOutput {
     readonly parse_cxsmiles_json: (a: number, b: number) => [number, number, number, number];
     readonly parse_smiles: (a: number, b: number) => [number, number, number];
     readonly peoe_vsa_json: (a: number) => [number, number];
+    readonly pharmacophore_features_json: (a: number) => [number, number];
+    readonly pharmacophore_fp_2d_summary: (a: number) => [number, number];
+    readonly pharmacophore_fp_3d_summary: (a: number) => [number, number];
     readonly random_smiles_json: (a: number, b: number, c: number, d: bigint) => [number, number, number, number];
     readonly remove_hydrogens: (a: number) => number;
     readonly rgroup_decompose_json: (a: number, b: number, c: number, d: number) => [number, number, number, number];
+    readonly ring_families_json: (a: number) => [number, number, number, number];
     readonly run_md_json: (a: number, b: number, c: number) => [number, number];
     readonly run_reactants: (a: number, b: number, c: number, d: number) => [number, number, number, number];
     readonly sa_score: (a: number) => number;
@@ -1626,6 +1729,8 @@ 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 whim_descriptors_json: (a: number) => [number, number];
+    readonly whim_getaway_combined_json: (a: number) => [number, number];
     readonly write_smiles: (a: number) => [number, number];
     readonly start: () => void;
     readonly molhandle_atom_count: (a: number) => number;

package/chematic_wasm.js

@@ -388,6 +388,17 @@ export class MolHandle {
         const ret = wasm.molhandle_chi4v(this.__wbg_ptr);
         return ret;
     }
+    /**
+     * 2D PNG depiction (rasterized from SVG).
+     * Returns PNG data as base64-encoded string for embedding in HTML/JS.
+     * @returns {Uint8Array}
+     */
+    depict_png() {
+        const ret = wasm.molhandle_depict_png(this.__wbg_ptr);
+        var v1 = getArrayU8FromWasm0(ret[0], ret[1]).slice();
+        wasm.__wbindgen_free(ret[0], ret[1] * 1, 1);
+        return v1;
+    }
     /**
      * 2D SVG depiction of the molecule (CPK coloring).
      * @returns {string}
@@ -815,6 +826,45 @@ export function atom_pair_bitvec(mol) {
     return v1;
 }
 
+/**
+ * AutoCorr2D descriptor (7 values: topological distance lags 1-7).
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function autocorr_2d_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.autocorr_2d_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);
+    }
+}
+
+/**
+ * AutoCorr3D descriptor (8 values: Euclidean distance bins 1-8 Å).
+ * Requires 3D coordinates (generated automatically).
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function autocorr_3d_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.autocorr_3d_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);
+    }
+}
+
 /**
  * Check whether a reaction SMILES is atom-balanced.
  *
@@ -1404,6 +1454,45 @@ export function ecfp_bitvec_custom(mol, radius, nbits, use_chirality) {
     return v1;
 }
 
+/**
+ * Enumerate a combinatorial library from a SMIRKS template and two fragment sets.
+ *
+ * Generates all products by combining every scaffold with every building block.
+ * Input format: `scaffolds_smiles` and `building_blocks_smiles` are pipe-delimited
+ * SMILES strings (e.g., `"c1ccccc1|Cc1ccccc1"`).
+ *
+ * Returns JSON array of product SMILES strings.
+ * Example: `enumerate_library_2way("[C:1][Cl].[C:2][NH2]>>[C:1]N[C:2]", "c1ccccc1|Cc1ccccc1", "NCc1ccccc1|NCC")`
+ * @param {string} template
+ * @param {string} scaffolds_smiles
+ * @param {string} building_blocks_smiles
+ * @returns {string}
+ */
+export function enumerate_library_2way(template, scaffolds_smiles, building_blocks_smiles) {
+    let deferred5_0;
+    let deferred5_1;
+    try {
+        const ptr0 = passStringToWasm0(template, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ptr1 = passStringToWasm0(scaffolds_smiles, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len1 = WASM_VECTOR_LEN;
+        const ptr2 = passStringToWasm0(building_blocks_smiles, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len2 = WASM_VECTOR_LEN;
+        const ret = wasm.enumerate_library_2way(ptr0, len0, ptr1, len1, ptr2, len2);
+        var ptr4 = ret[0];
+        var len4 = ret[1];
+        if (ret[3]) {
+            ptr4 = 0; len4 = 0;
+            throw takeFromExternrefTable0(ret[2]);
+        }
+        deferred5_0 = ptr4;
+        deferred5_1 = len4;
+        return getStringFromWasm0(ptr4, len4);
+    } finally {
+        wasm.__wbindgen_free(deferred5_0, deferred5_1, 1);
+    }
+}
+
 /**
  * Enumerate all stereoisomers arising from unspecified tetrahedral stereocenters.
  *
@@ -1548,6 +1637,46 @@ export function gasteiger_charges_json(mol) {
     }
 }
 
+/**
+ * Generate 3D coordinates using ETKDG and minimize with DREIDING force field.
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function generate_3d_etkdg_minimized_pdb(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.generate_3d_etkdg_minimized_pdb(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);
+    }
+}
+
+/**
+ * Generate 3D coordinates using ETKDG (torsion angle preferences) and return PDB block.
+ * ETKDG produces higher-quality conformations than rule-based DG by applying
+ * experimental torsion angle preferences to common structural patterns.
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function generate_3d_etkdg_pdb(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.generate_3d_etkdg_pdb(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);
+    }
+}
+
 /**
  * Generate 3D coordinates from SMILES (raw distance geometry, no minimization).
  * Returns PDB format string with atoms positioned in 3D space.
@@ -1827,6 +1956,28 @@ export function get_dihedral_json(smiles, a, b, c, d) {
     return ret;
 }
 
+/**
+ * Compute GETAWAY descriptors (GEometric, Topologic And wAveleT descriptors) from 3D coordinates.
+ * Returns JSON array of 9 values: [G1, G2, G3, D1, D2, D3, T, V, A]
+ * where G* = geometric autocorrelations (lag-1,2,3), D* = topologic distances,
+ * T = total pairwise distance, V = bounding-box volume, A = anisotropy ratio.
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function getaway_descriptors_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.getaway_descriptors_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);
+    }
+}
+
 /**
  * Identify functional groups. Returns a JSON array of objects:
  * `[{"atoms":[0,2,3],"type":"C,N,O"}, …]`
@@ -2499,6 +2650,25 @@ export function molecule_report_json(smiles) {
     }
 }
 
+/**
+ * MQN descriptor (42 integer values: Molecular Quantum Numbers).
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function mqn_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.mqn_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 molar refractivity contributions as a JSON array of f64.
  * @param {MolHandle} mol
@@ -2744,6 +2914,66 @@ export function peoe_vsa_json(mol) {
     }
 }
 
+/**
+ * Detect pharmacophore features for virtual screening and lead optimization.
+ * Returns JSON array of features: [{type, atom_idx, neighbor_count}, ...]
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function pharmacophore_features_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.pharmacophore_features_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 2D pharmacophore fingerprint (2048 bits) as a JSON feature count summary.
+ * Returns simplified JSON with feature type counts: {Donor, Acceptor, Aromatic, Hydrophobic, Positive, Negative}
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function pharmacophore_fp_2d_summary(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.pharmacophore_fp_2d_summary(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 3D pharmacophore fingerprint from generated 3D coordinates.
+ * Returns simplified JSON with feature type counts (3D-aware version).
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function pharmacophore_fp_3d_summary(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.pharmacophore_fp_3d_summary(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);
+    }
+}
+
 /**
  * Generate `count` random SMILES from a SMILES string using the given seed.
  * Atoms are permuted based on xorshift64 RNG. Each variant should parse back
@@ -2843,6 +3073,32 @@ export function rgroup_decompose_json(smiles_json, core_smarts) {
     }
 }
 
+/**
+ * Ring family classification and detection as JSON.
+ * Returns an array of ring families with their atoms, ring indices, and topology kind.
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function ring_families_json(mol) {
+    let deferred2_0;
+    let deferred2_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.ring_families_json(mol.__wbg_ptr);
+        var ptr1 = ret[0];
+        var len1 = ret[1];
+        if (ret[3]) {
+            ptr1 = 0; len1 = 0;
+            throw takeFromExternrefTable0(ret[2]);
+        }
+        deferred2_0 = ptr1;
+        deferred2_1 = len1;
+        return getStringFromWasm0(ptr1, len1);
+    } finally {
+        wasm.__wbindgen_free(deferred2_0, deferred2_1, 1);
+    }
+}
+
 /**
  * Run molecular dynamics simulation and return trajectory as JSON.
  *
@@ -3599,6 +3855,48 @@ export function torsion_bitvec(mol) {
     return v1;
 }
 
+/**
+ * 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]
+ * where L* = inertia tensor eigenvalues, P* = principal moments, ALPHA = sum of moments,
+ * BETA = average pairwise interaction, GAMMA = geometric mean, DELTA = anisotropy.
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function whim_descriptors_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.whim_descriptors_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 combined WHIM + GETAWAY descriptors (19 values total) as JSON array.
+ * Useful for ML pipelines requiring both shape and topologic features.
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function whim_getaway_combined_json(mol) {
+    let deferred1_0;
+    let deferred1_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.whim_getaway_combined_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);
+    }
+}
+
 /**
  * Non-canonical SMILES for `mol`.
  *

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": "0.1.37",
+  "version": "0.1.89",
   "license": "MIT OR Apache-2.0",
   "repository": {
     "type": "git",