@kent-tokyo/chematic 0.2.0 → 0.2.10

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.
      */
@@ -497,6 +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.
  *
@@ -637,6 +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.
  */
@@ -728,6 +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.
  *
@@ -1012,6 +1058,19 @@ export function mhfp_hashes_json(mol: MolHandle): 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.
  *
@@ -1021,6 +1080,26 @@ export function minimize_dreiding_json(mol: MolHandle): string;
  */
 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.
  *
@@ -1549,6 +1628,17 @@ export function tanimoto_maccs(a: MolHandle, b: MolHandle): number;
  */
 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).
  *
@@ -1598,6 +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]
@@ -1620,3 +1727,289 @@ export function whim_getaway_combined_json(mol: MolHandle): string;
  * order) matters more than a canonical form.
  */
 export function write_smiles(mol: MolHandle): string;
+
+export type InitInput = RequestInfo | URL | Response | BufferSource | WebAssembly.Module;
+
+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];
+    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];
+    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;
+    readonly conformerhandle_get_conformer_pdb: (a: number, b: number) => [number, number];
+    readonly conformerhandle_mol: (a: number) => number;
+    readonly conformerhandle_new: (a: number, b: number) => [number, number, number];
+    readonly conformerhandle_remove_conformer: (a: number, b: number) => number;
+    readonly coulomb_energy_json: (a: number) => [number, number];
+    readonly cpk_color: (a: number, b: number) => [number, number];
+    readonly depict_data_json: (a: number) => [number, number];
+    readonly depict_data_with_coords_json: (a: number, b: number, c: number) => [number, number];
+    readonly depict_reaction_svg: (a: number, b: number) => [number, number, number, number];
+    readonly depict_svg_grid: (a: number, b: number, c: number) => [number, number];
+    readonly depict_svg_grid_highlighted: (a: number, b: number, c: number, d: number, e: number) => [number, number];
+    readonly depictoptions_new: () => number;
+    readonly depictoptions_set_atom_color: (a: number, b: number, c: number, d: number) => void;
+    readonly depictoptions_set_atom_ids: (a: number, b: number) => void;
+    readonly depictoptions_set_background: (a: number, b: number, c: number) => void;
+    readonly depictoptions_set_dark: (a: number, b: number) => void;
+    readonly depictoptions_set_height: (a: number, b: number) => void;
+    readonly depictoptions_set_highlight_atoms: (a: number, b: number, c: number) => void;
+    readonly depictoptions_set_highlight_bonds: (a: number, b: number, c: number) => void;
+    readonly depictoptions_set_highlight_color: (a: number, b: number, c: number) => void;
+    readonly depictoptions_set_kekulize: (a: number, b: number) => void;
+    readonly depictoptions_set_padding: (a: number, b: number) => void;
+    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;
+    readonly ecfp4_bitvec: (a: number) => [number, number];
+    readonly ecfp4_bitvec_with_chirality: (a: number, b: number) => [number, number];
+    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 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];
+    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;
+    readonly get_atom_info: (a: number, b: number) => [number, number];
+    readonly get_bond_between: (a: number, b: number, c: number) => [number, number];
+    readonly get_bond_info: (a: number, b: number) => [number, number];
+    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];
+    readonly invert_stereocenter_at: (a: number, b: number) => [number, number, number];
+    readonly is_valid_smiles: (a: number, b: number) => number;
+    readonly labute_asa_per_atom_json: (a: number) => [number, number];
+    readonly largest_fragment: (a: number) => number;
+    readonly logp_per_atom_json: (a: number) => [number, number];
+    readonly maccs_bitvec: (a: number) => [number, number];
+    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];
+    readonly mol_block_from_smiles: (a: number, b: number) => [number, number, number, number];
+    readonly mol_from_cdxml: (a: number, b: number) => [number, number, number];
+    readonly mol_from_cml: (a: number, b: number) => [number, number, number];
+    readonly mol_from_pdb: (a: number, b: number) => number;
+    readonly mol_from_sdf_block: (a: number, b: number) => [number, number, number];
+    readonly mol_from_v3000_block: (a: number, b: number) => [number, number, number];
+    readonly mol_from_xyz: (a: number, b: number) => [number, number, number];
+    readonly mol_next_atom_idx: (a: number) => number;
+    readonly mol_with_atom_added: (a: number, b: number, c: number) => [number, number, number];
+    readonly mol_with_atom_charge: (a: number, b: number, c: number) => [number, number, number];
+    readonly mol_with_atom_element: (a: number, b: number, c: number, d: number) => [number, number, number];
+    readonly mol_with_atom_removed: (a: number, b: number) => [number, number, number];
+    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];
+    readonly molhandle_chi0: (a: number) => number;
+    readonly molhandle_chi0v: (a: number) => number;
+    readonly molhandle_chi1: (a: number) => number;
+    readonly molhandle_chi1v: (a: number) => number;
+    readonly molhandle_chi2: (a: number) => number;
+    readonly molhandle_chi2v: (a: number) => number;
+    readonly molhandle_chi3: (a: number) => number;
+    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;
+    readonly molhandle_exact_mass: (a: number) => number;
+    readonly molhandle_formal_charge_sum: (a: number) => number;
+    readonly molhandle_formula: (a: number) => [number, number];
+    readonly molhandle_fsp3: (a: number) => number;
+    readonly molhandle_ghose_passes: (a: number) => number;
+    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;
+    readonly molhandle_molar_refractivity: (a: number) => number;
+    readonly molhandle_molecular_weight: (a: number) => number;
+    readonly molhandle_morgan_fp_counts_json: (a: number, b: number) => [number, number];
+    readonly molhandle_num_aliphatic_heterocycles: (a: number) => number;
+    readonly molhandle_num_aliphatic_rings: (a: number) => number;
+    readonly molhandle_num_aromatic_heterocycles: (a: number) => number;
+    readonly molhandle_num_bridgehead_atoms: (a: number) => number;
+    readonly molhandle_num_heteroatoms: (a: number) => number;
+    readonly molhandle_num_saturated_heterocycles: (a: number) => number;
+    readonly molhandle_num_saturated_rings: (a: number) => number;
+    readonly molhandle_num_spiro_atoms: (a: number) => number;
+    readonly molhandle_num_stereocenters: (a: number) => number;
+    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;
+    readonly molhandle_sum_estate: (a: number) => number;
+    readonly molhandle_to_inchi: (a: number) => [number, number];
+    readonly molhandle_to_inchikey: (a: number) => [number, number];
+    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;
+    readonly nearest_neighbors_json: (a: number, b: number, c: number, d: number, e: number) => [number, number];
+    readonly neutralize_charges: (a: number) => number;
+    readonly normalize_cxsmiles: (a: number, b: number) => [number, number, number, number];
+    readonly normalize_reaction_smiles: (a: number, b: number) => [number, number, number, number];
+    readonly pains_matches_json: (a: number) => [number, number];
+    readonly parse_cxsmarts_json: (a: number, b: number) => [number, number, number, number];
+    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;
+    readonly sdf_from_records_json: (a: number, b: number, c: number, d: number, e: number, f: number) => [number, number, number, number];
+    readonly sdf_to_records_json: (a: number, b: number) => [number, number];
+    readonly sdf_to_smiles_json: (a: number, b: number) => [number, number];
+    readonly set_dihedral_json: (a: number, b: number, c: number, d: number, e: number, f: number, g: number) => [number, number, number, number];
+    readonly shape_descriptors_json: (a: number) => [number, number];
+    readonly slogp_vsa_json: (a: number) => [number, number];
+    readonly smarts_match_atoms: (a: number, b: number, c: number) => [number, number, number, number];
+    readonly smarts_match_atoms_with_chirality: (a: number, b: number, c: number, d: number) => [number, number, number, number];
+    readonly smiles_array_to_sdf: (a: number, b: number) => [number, number, number, number];
+    readonly smiles_to_mol2: (a: number, b: number) => [number, number];
+    readonly smiles_to_svg_highlighted: (a: number, b: number, c: number, d: number, e: number, f: number, g: number, h: number) => [number, number, number, number];
+    readonly smr_vsa_json: (a: number) => [number, number];
+    readonly sssr_rings_json: (a: number) => [number, number];
+    readonly standardize_smiles: (a: number, b: number) => [number, number];
+    readonly standardize_smiles_report_json: (a: number, b: number, c: number, d: number, e: number, f: number) => [number, number];
+    readonly tanimoto_atom_pair: (a: number, b: number) => number;
+    readonly tanimoto_ecfp4: (a: number, b: number) => number;
+    readonly tanimoto_ecfp6: (a: number, b: number) => number;
+    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;
+    readonly to_cml: (a: number) => [number, number];
+    readonly to_mol_block: (a: number) => [number, number];
+    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];
+    readonly start: () => void;
+    readonly molhandle_atom_count: (a: number) => number;
+    readonly compare_molecules_batch_json: (a: number, b: number, c: number, d: number) => [number, number, number, number];
+    readonly compare_molecules_json: (a: number, b: number, c: number, d: number) => [number, number, number, number];
+    readonly generate_3d_from_smiles: (a: number, b: number) => [number, number, number, number];
+    readonly generate_3d_optimized_pdb: (a: number, b: number) => [number, number, number, number];
+    readonly molecule_report_json: (a: number, b: number) => [number, number, number, number];
+    readonly screen_smiles_json: (a: number, b: number, c: number, d: number) => [number, number];
+    readonly __wbindgen_malloc: (a: number, b: number) => number;
+    readonly __wbindgen_realloc: (a: number, b: number, c: number, d: number) => number;
+    readonly __wbindgen_free: (a: number, b: number, c: number) => void;
+    readonly __wbindgen_exn_store: (a: number) => void;
+    readonly __externref_table_alloc: () => number;
+    readonly __wbindgen_externrefs: WebAssembly.Table;
+    readonly __externref_table_dealloc: (a: number) => void;
+    readonly __wbindgen_start: () => void;
+}
+
+export type SyncInitInput = BufferSource | WebAssembly.Module;
+
+/**
+ * Instantiates the given `module`, which can either be bytes or
+ * a precompiled `WebAssembly.Module`.
+ *
+ * @param {{ module: SyncInitInput }} module - Passing `SyncInitInput` directly is deprecated.
+ *
+ * @returns {InitOutput}
+ */
+export function initSync(module: { module: SyncInitInput } | SyncInitInput): InitOutput;
+
+/**
+ * If `module_or_path` is {RequestInfo} or {URL}, makes a request and
+ * for everything else, calls `WebAssembly.instantiate` directly.
+ *
+ * @param {{ module_or_path: InitInput | Promise<InitInput> }} module_or_path - Passing `InitInput` directly is deprecated.
+ *
+ * @returns {Promise<InitOutput>}
+ */
+export default function __wbg_init (module_or_path?: { module_or_path: InitInput | Promise<InitInput> } | InitInput | Promise<InitInput>): Promise<InitOutput>;