@kent-tokyo/chematic 0.1.89 → 0.2.0

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package/README.md CHANGED
@@ -96,6 +96,26 @@ const ifg = JSON.parse(identify_functional_groups(mol));
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  console.log(ifg); // [{"atoms":[1,2,3],"types":"OC=O"}, ...]
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  ```
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+ ## Version History
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+
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+ **v0.1.94** (2026-06-12):
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+ - SA Score corpus expanded: 188 FDA molecules (1415 unique fragments)
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+ - Enhanced fingerprints: True MHFP, True ERG, path FP with bond types
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+ - Full multi-sphere CIP stereochemistry for R/S assignment
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+ - InChI stereo layer round-trip support (tetrahedral and E/Z)
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+
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+ **v0.1.93** (2026-06-12):
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+ - Full multi-sphere CIP priority rules
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+ - Correct stereochemistry assignment for complex chiral centers
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+
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+ **v0.1.92** (2026-06-12):
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+ - InChI stereo layer parsing (tetrahedral `/t` and E/Z `/b`)
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+ - Path fingerprint with bond type interleaving
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+
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+ **v0.1.91** (2026-06-12):
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+ - True MHFP (structural fragment hashing)
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+ - True ERG (Ertl 2017 functional group detection)
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+
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  ## Building from source
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  ```sh
@@ -94,6 +94,47 @@ export class DepictOptions {
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  set_width(w: number): void;
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  }
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+ /**
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+ * MinHash LSH index: insert MHFP fingerprints and query by approximate similarity.
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+ *
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+ * ```js
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+ * const idx = new MhfpLshHandle(128);
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+ * const i0 = idx.add_smiles("c1ccccc1"); // benzene → index 0
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+ * const i1 = idx.add_smiles("Cc1ccccc1"); // toluene → index 1
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+ * const hits = JSON.parse(idx.query_json("c1ccccc1", 0.5));
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+ * // hits: [{index:0,similarity:1.0}, {index:1,similarity:0.xxx}]
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+ * ```
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+ */
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+ export class MhfpLshHandle {
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+ free(): void;
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+ [Symbol.dispose](): void;
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+ /**
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+ * Add a molecule by SMILES; returns its 0-based index in the index.
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+ */
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+ add_smiles(smiles: string): number;
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+ /**
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+ * True if the index contains no molecules.
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+ */
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+ is_empty(): boolean;
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+ /**
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+ * Number of molecules in the index.
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+ */
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+ len(): number;
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+ /**
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+ * Create a new LSH index for MHFP fingerprints with `num_hashes` hash lanes.
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+ * Default band decomposition: 16 bands × (num_hashes / 16) rows.
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+ * `num_hashes` must be a multiple of 16 (e.g. 128).
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+ */
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+ constructor(num_hashes: number);
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+ /**
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+ * Query by SMILES for all entries with similarity ≥ threshold.
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+ *
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+ * Returns a JSON array `[{"index":N,"similarity":0.xxx},...]` sorted by
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+ * descending similarity. Empty array `[]` when nothing qualifies.
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+ */
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+ query_json(query_smiles: string, threshold: number): string;
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+ }
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+
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  /**
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  * A handle to a parsed molecule. Owns the molecule behind an `Rc` so that
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  * it can be cheaply cloned on the JS side without copying atom/bond data.
@@ -106,6 +147,12 @@ export class MolHandle {
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  * Number of aromatic rings (all ring atoms aromatic).
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  */
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  aromatic_ring_count(): number;
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+ /**
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+ * Assign CIP (R/S/E/Z) stereocenters and return JSON.
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+ *
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+ * Format: `{"centers":[{"atom":0,"code":"R"},{"atom":3,"code":"E"}]}`
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+ */
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+ assign_cip_json(): string;
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  /**
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  * Number of heavy atoms (explicit atoms in the graph; does not count implicit H).
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  */
@@ -213,6 +260,21 @@ export class MolHandle {
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  * Number of non-hydrogen heavy atoms.
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  */
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  heavy_atom_count(): number;
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+ /**
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+ * Isotope distribution as JSON.
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+ *
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+ * Returns `[{"mass":100.0,"abundance":0.9},...]` sorted by mass.
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+ * `resolution`: m/z bin width in Da (e.g. `0.1` for nominal, `0.01` for high-res).
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+ */
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+ isotope_distribution_json(resolution: number): string;
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+ /**
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+ * Generate IUPAC systematic name for the molecule.
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+ *
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+ * Returns the name string on success, or an empty string when the
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+ * structure is outside the supported naming scope (complex polycyclics,
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+ * multi-functional groups, etc.).
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+ */
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+ iupac_name(): string;
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  /**
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  * Hall–Kier κ1 shape index.
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  */
@@ -233,6 +295,19 @@ export class MolHandle {
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  * Returns `true` if the molecule satisfies Lipinski's Rule of Five.
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  */
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  lipinski_passes(): boolean;
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+ /**
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+ * LogD (distribution coefficient) at a specific pH.
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+ *
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+ * Accounts for ionization state: neutral molecules return LogP unchanged,
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+ * ionizable molecules are adjusted by log(neutral_fraction).
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+ */
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+ logd_at_ph(ph: number): number;
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+ /**
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+ * LogD profile across a pH range as JSON.
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+ *
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+ * Returns `[{"ph":0.0,"logd":2.5}, ...]` with `steps` evenly-spaced pH points.
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+ */
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+ logd_profile_json(ph_start: number, ph_end: number, steps: number): string;
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  /**
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  * Crippen–Wildman octanol/water partition coefficient (LogP).
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  */
@@ -307,6 +382,12 @@ export class MolHandle {
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  * Quantitative Estimate of Drug-likeness (QED); range [0, 1].
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  */
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  qed(): number;
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+ /**
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+ * Randić connectivity index (χ₀).
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+ *
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+ * χ₀ = Σ 1/√(d_i × d_j) over all bonds, where d is heavy-atom degree.
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+ */
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+ randic_index(): number;
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  /**
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  * Returns `true` if the molecule passes the REOS (Rapid Elimination Of Swill) filter.
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  */
@@ -344,6 +425,10 @@ export class MolHandle {
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  * Wiener topological index (sum of all pairwise shortest-path distances).
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  */
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  wiener_index(): number;
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+ /**
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+ * Zagreb index M1: Σ d_i² over all heavy atoms.
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+ */
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+ zagreb_index_m1(): number;
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  }
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  /**
@@ -905,6 +990,14 @@ export function maxmin_picks_ecfp4_json(smiles_json: string, n: number): string;
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  */
906
991
  export function mcs_smiles_json(smiles_json: string): string;
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992
 
993
+ /**
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+ * MinHash fingerprint (128 hashes) as JSON.
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+ *
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+ * Returns `{"num_hashes":128,"hashes":[u64,...]}`.
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+ * Use `tanimoto_mhfp_smiles` for direct SMILES-to-SMILES similarity.
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+ */
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+ export function mhfp_hashes_json(mol: MolHandle): string;
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+
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  /**
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  * Optimize molecular geometry using DREIDING force field.
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  *
@@ -919,6 +1012,15 @@ export function mcs_smiles_json(smiles_json: string): string;
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1012
  */
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1013
  export function minimize_dreiding_json(mol: MolHandle): string;
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1014
 
1015
+ /**
1016
+ * MMFF94 partial charges (BCI table, ±0.1e accuracy) as a JSON array of f64.
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+ *
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+ * Uses Bond Charge Increment (BCI) model (Halgren 1996) for 25 common bond types.
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+ * Returns `[q0, q1, ..., qN]` — one value per heavy atom.
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+ * Total charge equals the sum of formal charges (charge conserved).
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+ */
1022
+ export function mmff94_charges_json(mol: MolHandle): string;
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+
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  /**
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  * Find matched molecular pairs in a set of molecules as JSON.
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  *
@@ -1442,6 +1544,11 @@ export function tanimoto_fcfp6(a: MolHandle, b: MolHandle): number;
1442
1544
  */
1443
1545
  export function tanimoto_maccs(a: MolHandle, b: MolHandle): number;
1444
1546
 
1547
+ /**
1548
+ * Tanimoto-like similarity between two SMILES via MHFP (MinHash Jaccard approximation).
1549
+ */
1550
+ export function tanimoto_mhfp_smiles(smi1: string, smi2: string): number;
1551
+
1445
1552
  /**
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  * Tanimoto similarity between two molecules given only SMILES strings (ECFP4).
1447
1554
  *
@@ -1513,261 +1620,3 @@ export function whim_getaway_combined_json(mol: MolHandle): string;
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1620
  * order) matters more than a canonical form.
1514
1621
  */
1515
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  export function write_smiles(mol: MolHandle): string;
1516
-
1517
- export type InitInput = RequestInfo | URL | Response | BufferSource | WebAssembly.Module;
1518
-
1519
- export interface InitOutput {
1520
- readonly memory: WebAssembly.Memory;
1521
- readonly __wbg_conformerhandle_free: (a: number, b: number) => void;
1522
- readonly __wbg_depictoptions_free: (a: number, b: number) => void;
1523
- readonly __wbg_molhandle_free: (a: number, b: number) => void;
1524
- readonly add_hydrogens: (a: number) => number;
1525
- readonly atom_pair_bitvec: (a: number) => [number, number];
1526
- readonly autocorr_2d_json: (a: number) => [number, number];
1527
- readonly autocorr_3d_json: (a: number) => [number, number];
1528
- readonly balance_check_json: (a: number, b: number) => [number, number];
1529
- readonly brics_fragment_count: (a: number) => number;
1530
- readonly brics_fragments_json: (a: number) => [number, number];
1531
- readonly butina_cluster_ecfp4_json: (a: number, b: number, c: number) => [number, number, number, number];
1532
- readonly canonical_tautomer: (a: number) => number;
1533
- readonly cdxml_to_smiles_json: (a: number, b: number) => [number, number, number, number];
1534
- readonly cip_assignments_json: (a: number) => [number, number];
1535
- readonly conformerhandle_add_generated_conformer: (a: number) => number;
1536
- readonly conformerhandle_add_minimized_conformer: (a: number) => number;
1537
- readonly conformerhandle_conformer_count: (a: number) => number;
1538
- readonly conformerhandle_conformer_rmsd: (a: number, b: number, c: number) => number;
1539
- readonly conformerhandle_conformer_rmsd_no_align: (a: number, b: number, c: number) => number;
1540
- readonly conformerhandle_get_conformer_pdb: (a: number, b: number) => [number, number];
1541
- readonly conformerhandle_mol: (a: number) => number;
1542
- readonly conformerhandle_new: (a: number, b: number) => [number, number, number];
1543
- readonly conformerhandle_remove_conformer: (a: number, b: number) => number;
1544
- readonly coulomb_energy_json: (a: number) => [number, number];
1545
- readonly cpk_color: (a: number, b: number) => [number, number];
1546
- readonly depict_data_json: (a: number) => [number, number];
1547
- readonly depict_data_with_coords_json: (a: number, b: number, c: number) => [number, number];
1548
- readonly depict_reaction_svg: (a: number, b: number) => [number, number, number, number];
1549
- readonly depict_svg_grid: (a: number, b: number, c: number) => [number, number];
1550
- readonly depict_svg_grid_highlighted: (a: number, b: number, c: number, d: number, e: number) => [number, number];
1551
- readonly depictoptions_new: () => number;
1552
- readonly depictoptions_set_atom_color: (a: number, b: number, c: number, d: number) => void;
1553
- readonly depictoptions_set_atom_ids: (a: number, b: number) => void;
1554
- readonly depictoptions_set_background: (a: number, b: number, c: number) => void;
1555
- readonly depictoptions_set_dark: (a: number, b: number) => void;
1556
- readonly depictoptions_set_height: (a: number, b: number) => void;
1557
- readonly depictoptions_set_highlight_atoms: (a: number, b: number, c: number) => void;
1558
- readonly depictoptions_set_highlight_bonds: (a: number, b: number, c: number) => void;
1559
- readonly depictoptions_set_highlight_color: (a: number, b: number, c: number) => void;
1560
- readonly depictoptions_set_kekulize: (a: number, b: number) => void;
1561
- readonly depictoptions_set_padding: (a: number, b: number) => void;
1562
- readonly depictoptions_set_show_atom_indices: (a: number, b: number) => void;
1563
- readonly depictoptions_set_width: (a: number, b: number) => void;
1564
- readonly detect_functional_groups: (a: number) => [number, number];
1565
- readonly dice_ecfp4: (a: number, b: number) => number;
1566
- readonly dice_ecfp6: (a: number, b: number) => number;
1567
- readonly dice_maccs: (a: number, b: number) => number;
1568
- readonly ecfp4_bitvec: (a: number) => [number, number];
1569
- readonly ecfp4_bitvec_with_chirality: (a: number, b: number) => [number, number];
1570
- readonly ecfp6_bitvec: (a: number) => [number, number];
1571
- readonly ecfp6_bitvec_with_chirality: (a: number, b: number) => [number, number];
1572
- readonly ecfp_bitvec_custom: (a: number, b: number, c: number, d: number) => [number, number];
1573
- readonly enumerate_library_2way: (a: number, b: number, c: number, d: number, e: number, f: number) => [number, number, number, number];
1574
- readonly enumerate_stereo_isomers_json: (a: number) => [number, number, number, number];
1575
- readonly enumerate_tautomers_json: (a: number) => [number, number];
1576
- readonly estate_indices_json: (a: number) => [number, number];
1577
- readonly fcfp4_bitvec: (a: number) => [number, number];
1578
- readonly fcfp6_bitvec: (a: number) => [number, number];
1579
- readonly find_reaction_center_json: (a: number, b: number) => [number, number];
1580
- readonly gasteiger_charges_json: (a: number) => [number, number];
1581
- readonly generate_3d_etkdg_minimized_pdb: (a: number) => [number, number];
1582
- readonly generate_3d_etkdg_pdb: (a: number) => [number, number];
1583
- readonly generate_3d_minimized_pdb: (a: number) => [number, number];
1584
- readonly generate_3d_pdb: (a: number) => [number, number];
1585
- readonly generic_murcko_scaffold: (a: number) => number;
1586
- readonly get_atom_info: (a: number, b: number) => [number, number];
1587
- readonly get_bond_between: (a: number, b: number, c: number) => [number, number];
1588
- readonly get_bond_info: (a: number, b: number) => [number, number];
1589
- readonly get_bond_length_json: (a: number, b: number, c: number, d: number) => number;
1590
- readonly get_descriptors_json: (a: number) => [number, number];
1591
- readonly get_dihedral_json: (a: number, b: number, c: number, d: number, e: number, f: number) => any;
1592
- readonly getaway_descriptors_json: (a: number) => [number, number];
1593
- readonly identify_functional_groups: (a: number) => [number, number];
1594
- readonly inchi_from_smiles: (a: number, b: number) => [number, number];
1595
- readonly inchikey_from_smiles: (a: number, b: number) => [number, number];
1596
- readonly invert_stereocenter_at: (a: number, b: number) => [number, number, number];
1597
- readonly is_valid_smiles: (a: number, b: number) => number;
1598
- readonly labute_asa_per_atom_json: (a: number) => [number, number];
1599
- readonly largest_fragment: (a: number) => number;
1600
- readonly logp_per_atom_json: (a: number) => [number, number];
1601
- readonly maccs_bitvec: (a: number) => [number, number];
1602
- readonly match_smarts_smiles: (a: number, b: number, c: number, d: number) => [number, number, number, number];
1603
- readonly maxmin_picks_ecfp4_json: (a: number, b: number, c: number) => [number, number, number, number];
1604
- readonly mcs_smiles_json: (a: number, b: number) => [number, number, number, number];
1605
- readonly minimize_dreiding_json: (a: number) => [number, number];
1606
- readonly mmp_pairs_json: (a: number, b: number) => [number, number, number, number];
1607
- readonly mol2_to_smiles: (a: number, b: number) => [number, number];
1608
- readonly mol_block_coords_json: (a: number, b: number) => [number, number, number, number];
1609
- readonly mol_block_from_smiles: (a: number, b: number) => [number, number, number, number];
1610
- readonly mol_from_cdxml: (a: number, b: number) => [number, number, number];
1611
- readonly mol_from_cml: (a: number, b: number) => [number, number, number];
1612
- readonly mol_from_pdb: (a: number, b: number) => number;
1613
- readonly mol_from_sdf_block: (a: number, b: number) => [number, number, number];
1614
- readonly mol_from_v3000_block: (a: number, b: number) => [number, number, number];
1615
- readonly mol_from_xyz: (a: number, b: number) => [number, number, number];
1616
- readonly mol_next_atom_idx: (a: number) => number;
1617
- readonly mol_with_atom_added: (a: number, b: number, c: number) => [number, number, number];
1618
- readonly mol_with_atom_charge: (a: number, b: number, c: number) => [number, number, number];
1619
- readonly mol_with_atom_element: (a: number, b: number, c: number, d: number) => [number, number, number];
1620
- readonly mol_with_atom_removed: (a: number, b: number) => [number, number, number];
1621
- readonly mol_with_bond_added: (a: number, b: number, c: number, d: number) => [number, number, number];
1622
- readonly mol_with_bond_removed: (a: number, b: number) => [number, number, number];
1623
- readonly molhandle_aromatic_ring_count: (a: number) => number;
1624
- readonly molhandle_bertz_ct: (a: number) => number;
1625
- readonly molhandle_bond_count: (a: number) => number;
1626
- readonly molhandle_canonical_smiles: (a: number) => [number, number];
1627
- readonly molhandle_chi0: (a: number) => number;
1628
- readonly molhandle_chi0v: (a: number) => number;
1629
- readonly molhandle_chi1: (a: number) => number;
1630
- readonly molhandle_chi1v: (a: number) => number;
1631
- readonly molhandle_chi2: (a: number) => number;
1632
- readonly molhandle_chi2v: (a: number) => number;
1633
- readonly molhandle_chi3: (a: number) => number;
1634
- readonly molhandle_chi3v: (a: number) => number;
1635
- readonly molhandle_chi4: (a: number) => number;
1636
- readonly molhandle_chi4v: (a: number) => number;
1637
- readonly molhandle_depict_png: (a: number) => [number, number];
1638
- readonly molhandle_depict_svg: (a: number) => [number, number];
1639
- readonly molhandle_depict_svg_opts: (a: number, b: number) => [number, number];
1640
- readonly molhandle_egan_passes: (a: number) => number;
1641
- readonly molhandle_exact_mass: (a: number) => number;
1642
- readonly molhandle_formal_charge_sum: (a: number) => number;
1643
- readonly molhandle_formula: (a: number) => [number, number];
1644
- readonly molhandle_fsp3: (a: number) => number;
1645
- readonly molhandle_ghose_passes: (a: number) => number;
1646
- readonly molhandle_hba_count: (a: number) => number;
1647
- readonly molhandle_hbd_count: (a: number) => number;
1648
- readonly molhandle_heavy_atom_count: (a: number) => number;
1649
- readonly molhandle_kappa1: (a: number) => number;
1650
- readonly molhandle_kappa2: (a: number) => number;
1651
- readonly molhandle_kappa3: (a: number) => number;
1652
- readonly molhandle_labute_asa: (a: number) => number;
1653
- readonly molhandle_lipinski_passes: (a: number) => number;
1654
- readonly molhandle_logp_crippen: (a: number) => number;
1655
- readonly molhandle_max_estate: (a: number) => number;
1656
- readonly molhandle_min_estate: (a: number) => number;
1657
- readonly molhandle_molar_refractivity: (a: number) => number;
1658
- readonly molhandle_molecular_weight: (a: number) => number;
1659
- readonly molhandle_morgan_fp_counts_json: (a: number, b: number) => [number, number];
1660
- readonly molhandle_num_aliphatic_heterocycles: (a: number) => number;
1661
- readonly molhandle_num_aliphatic_rings: (a: number) => number;
1662
- readonly molhandle_num_aromatic_heterocycles: (a: number) => number;
1663
- readonly molhandle_num_bridgehead_atoms: (a: number) => number;
1664
- readonly molhandle_num_heteroatoms: (a: number) => number;
1665
- readonly molhandle_num_saturated_heterocycles: (a: number) => number;
1666
- readonly molhandle_num_saturated_rings: (a: number) => number;
1667
- readonly molhandle_num_spiro_atoms: (a: number) => number;
1668
- readonly molhandle_num_stereocenters: (a: number) => number;
1669
- readonly molhandle_num_unspecified_stereocenters: (a: number) => number;
1670
- readonly molhandle_pains_passes: (a: number) => number;
1671
- readonly molhandle_qed: (a: number) => number;
1672
- readonly molhandle_reos_passes: (a: number) => number;
1673
- readonly molhandle_ring_count: (a: number) => number;
1674
- readonly molhandle_rotatable_bond_count: (a: number) => number;
1675
- readonly molhandle_sum_estate: (a: number) => number;
1676
- readonly molhandle_to_inchi: (a: number) => [number, number];
1677
- readonly molhandle_to_inchikey: (a: number) => [number, number];
1678
- readonly molhandle_tpsa: (a: number) => number;
1679
- readonly molhandle_veber_passes: (a: number) => number;
1680
- readonly molhandle_wiener_index: (a: number) => number;
1681
- readonly mqn_json: (a: number) => [number, number];
1682
- readonly mr_per_atom_json: (a: number) => [number, number];
1683
- readonly murcko_scaffold: (a: number) => number;
1684
- readonly nearest_neighbors_json: (a: number, b: number, c: number, d: number, e: number) => [number, number];
1685
- readonly neutralize_charges: (a: number) => number;
1686
- readonly normalize_cxsmiles: (a: number, b: number) => [number, number, number, number];
1687
- readonly normalize_reaction_smiles: (a: number, b: number) => [number, number, number, number];
1688
- readonly pains_matches_json: (a: number) => [number, number];
1689
- readonly parse_cxsmarts_json: (a: number, b: number) => [number, number, number, number];
1690
- readonly parse_cxsmiles_json: (a: number, b: number) => [number, number, number, number];
1691
- readonly parse_smiles: (a: number, b: number) => [number, number, number];
1692
- readonly peoe_vsa_json: (a: number) => [number, number];
1693
- readonly pharmacophore_features_json: (a: number) => [number, number];
1694
- readonly pharmacophore_fp_2d_summary: (a: number) => [number, number];
1695
- readonly pharmacophore_fp_3d_summary: (a: number) => [number, number];
1696
- readonly random_smiles_json: (a: number, b: number, c: number, d: bigint) => [number, number, number, number];
1697
- readonly remove_hydrogens: (a: number) => number;
1698
- readonly rgroup_decompose_json: (a: number, b: number, c: number, d: number) => [number, number, number, number];
1699
- readonly ring_families_json: (a: number) => [number, number, number, number];
1700
- readonly run_md_json: (a: number, b: number, c: number) => [number, number];
1701
- readonly run_reactants: (a: number, b: number, c: number, d: number) => [number, number, number, number];
1702
- readonly sa_score: (a: number) => number;
1703
- readonly sdf_from_records_json: (a: number, b: number, c: number, d: number, e: number, f: number) => [number, number, number, number];
1704
- readonly sdf_to_records_json: (a: number, b: number) => [number, number];
1705
- readonly sdf_to_smiles_json: (a: number, b: number) => [number, number];
1706
- readonly set_dihedral_json: (a: number, b: number, c: number, d: number, e: number, f: number, g: number) => [number, number, number, number];
1707
- readonly shape_descriptors_json: (a: number) => [number, number];
1708
- readonly slogp_vsa_json: (a: number) => [number, number];
1709
- readonly smarts_match_atoms: (a: number, b: number, c: number) => [number, number, number, number];
1710
- readonly smarts_match_atoms_with_chirality: (a: number, b: number, c: number, d: number) => [number, number, number, number];
1711
- readonly smiles_array_to_sdf: (a: number, b: number) => [number, number, number, number];
1712
- readonly smiles_to_mol2: (a: number, b: number) => [number, number];
1713
- 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];
1714
- readonly smr_vsa_json: (a: number) => [number, number];
1715
- readonly sssr_rings_json: (a: number) => [number, number];
1716
- readonly standardize_smiles: (a: number, b: number) => [number, number];
1717
- readonly standardize_smiles_report_json: (a: number, b: number, c: number, d: number, e: number, f: number) => [number, number];
1718
- readonly tanimoto_atom_pair: (a: number, b: number) => number;
1719
- readonly tanimoto_ecfp4: (a: number, b: number) => number;
1720
- readonly tanimoto_ecfp6: (a: number, b: number) => number;
1721
- readonly tanimoto_fcfp4: (a: number, b: number) => number;
1722
- readonly tanimoto_fcfp6: (a: number, b: number) => number;
1723
- readonly tanimoto_maccs: (a: number, b: number) => number;
1724
- readonly tanimoto_smiles: (a: number, b: number, c: number, d: number) => [number, number, number];
1725
- readonly tanimoto_topo_path: (a: number, b: number) => number;
1726
- readonly tanimoto_torsion: (a: number, b: number) => number;
1727
- readonly to_cml: (a: number) => [number, number];
1728
- readonly to_mol_block: (a: number) => [number, number];
1729
- readonly to_mol_v3000_block: (a: number) => [number, number];
1730
- readonly to_xyz: (a: number) => [number, number];
1731
- readonly torsion_bitvec: (a: number) => [number, number];
1732
- readonly whim_descriptors_json: (a: number) => [number, number];
1733
- readonly whim_getaway_combined_json: (a: number) => [number, number];
1734
- readonly write_smiles: (a: number) => [number, number];
1735
- readonly start: () => void;
1736
- readonly molhandle_atom_count: (a: number) => number;
1737
- readonly compare_molecules_batch_json: (a: number, b: number, c: number, d: number) => [number, number, number, number];
1738
- readonly compare_molecules_json: (a: number, b: number, c: number, d: number) => [number, number, number, number];
1739
- readonly generate_3d_from_smiles: (a: number, b: number) => [number, number, number, number];
1740
- readonly generate_3d_optimized_pdb: (a: number, b: number) => [number, number, number, number];
1741
- readonly molecule_report_json: (a: number, b: number) => [number, number, number, number];
1742
- readonly screen_smiles_json: (a: number, b: number, c: number, d: number) => [number, number];
1743
- readonly __wbindgen_malloc: (a: number, b: number) => number;
1744
- readonly __wbindgen_realloc: (a: number, b: number, c: number, d: number) => number;
1745
- readonly __wbindgen_free: (a: number, b: number, c: number) => void;
1746
- readonly __wbindgen_exn_store: (a: number) => void;
1747
- readonly __externref_table_alloc: () => number;
1748
- readonly __wbindgen_externrefs: WebAssembly.Table;
1749
- readonly __externref_table_dealloc: (a: number) => void;
1750
- readonly __wbindgen_start: () => void;
1751
- }
1752
-
1753
- export type SyncInitInput = BufferSource | WebAssembly.Module;
1754
-
1755
- /**
1756
- * Instantiates the given `module`, which can either be bytes or
1757
- * a precompiled `WebAssembly.Module`.
1758
- *
1759
- * @param {{ module: SyncInitInput }} module - Passing `SyncInitInput` directly is deprecated.
1760
- *
1761
- * @returns {InitOutput}
1762
- */
1763
- export function initSync(module: { module: SyncInitInput } | SyncInitInput): InitOutput;
1764
-
1765
- /**
1766
- * If `module_or_path` is {RequestInfo} or {URL}, makes a request and
1767
- * for everything else, calls `WebAssembly.instantiate` directly.
1768
- *
1769
- * @param {{ module_or_path: InitInput | Promise<InitInput> }} module_or_path - Passing `InitInput` directly is deprecated.
1770
- *
1771
- * @returns {Promise<InitOutput>}
1772
- */
1773
- export default function __wbg_init (module_or_path?: { module_or_path: InitInput | Promise<InitInput> } | InitInput | Promise<InitInput>): Promise<InitOutput>;