@kent-tokyo/chematic 1.0.14 → 1.0.16

package/README.md

@@ -4,7 +4,7 @@ WebAssembly bindings for [chematic](https://github.com/kent-tokyo/chematic), a p
 
 Published to npm as [`@kent-tokyo/chematic`](https://www.npmjs.com/package/@kent-tokyo/chematic).
 
-The current workspace line is 1.0.14. The binding keeps bounded parsing,
+The current workspace line is 1.0.15. The binding keeps bounded parsing,
 typed failures, and opt-in `embed_pipeline_v2_json`; 3D/MMFF94 behavior remains
 Experimental and is not a claim of full RDKit parity.
 
@@ -51,6 +51,19 @@ npm install @kent-tokyo/chematic
 
 ## Usage
 
+The generated handle declarations include `Symbol.dispose` for explicit
+resource release. TypeScript consumers should include `ESNext.Disposable` in
+their `tsconfig.json` `lib` list (in addition to their normal browser or Node
+libraries):
+
+```json
+{
+  "compilerOptions": {
+    "lib": ["ES2022", "DOM", "ESNext.Disposable"]
+  }
+}
+```
+
 ```js
 import init, {
   parse_smiles,
@@ -95,6 +108,26 @@ console.log(tanimoto_atom_pair(mol, caffeine)); // AtomPair Tanimoto
 console.log(tanimoto_torsion(mol, caffeine));   // Torsion Tanimoto
 ```
 
+### Node.js
+
+The published package is built with wasm-pack's `web` target. In a browser,
+`await init()` locates the adjacent WASM asset. Node does not fetch `file:`
+URLs, so pass the asset bytes explicitly:
+
+```js
+import { readFile } from 'node:fs/promises';
+import init, { parse_smiles } from '@kent-tokyo/chematic';
+
+const wasm = await readFile(new URL(
+  './node_modules/@kent-tokyo/chematic/chematic_wasm_bg.wasm',
+  import.meta.url,
+));
+await init({ module_or_path: wasm });
+const mol = parse_smiles('c1ccccc1');
+console.log(mol.formula()); // C6H6
+mol.free();
+```
+
 ```js
 // Sprint Q: New descriptors (v0.1.15)
 console.log(mol.sa_score());                     // synthetic accessibility [1,10]
@@ -204,9 +237,12 @@ const groups = JSON.parse(v3000_sgroups_json(v3000Block));
 This is a syntax-level API; it does not claim polymer expansion, Markush
 interpretation, or cross-engine semantic compatibility.
 
-## Bundle Size
+## Bundle size
 
-The optimized v1.0.12 artifact was measured at **3.93 MB raw / 1.43 MB gzip**. Bundle size depends on features and toolchain; see [`benchmarks/2026-09-11-official-rdkit-js-v1.0.12.md`](../../benchmarks/2026-09-11-official-rdkit-js-v1.0.12.md) for exact tools, digest, and reproduction steps.
+The published v1.0.15 npm WASM asset is **4,005,280 bytes raw / 1,460,499
+bytes gzip**. Bundle size depends on features and toolchain; see the
+[published-package scorecard](../../benchmarks/2026-09-16-official-rdkit-js-isolated-browser-v1.0.15.md)
+for package versions, digests, tools, and reproduction steps.
 
 PNG rasterization (`tiny_skia`) is excluded from the WASM build — use SVG output instead. All SVG depiction APIs remain fully available.
 

package/chematic_wasm.d.ts

@@ -2797,6 +2797,16 @@ export function validate_nmr_spectrum_json(json: string): string;
  */
 export function virtual_screen_ecfp4_json(query_smi: string, db_smiles_json: string, k: number): string;
 
+/**
+ * Current WebAssembly linear-memory allocation in bytes.
+ *
+ * This is an allocation boundary, not a resident-set or live-object estimate:
+ * freed Rust allocations may remain in the linear-memory reservation. It exists
+ * so browser benchmark harnesses can report that dimension explicitly instead
+ * of inferring it from JavaScript heap snapshots.
+ */
+export function wasm_linear_memory_bytes(): number;
+
 /**
  * Compute WHIM descriptors (Weighted Holistic Invariant Molecular) from 3D coordinates.
  * Returns JSON array of 22 values: 11 unit-weight descriptors followed by 11 mass-weight
@@ -3275,6 +3285,7 @@ export interface InitOutput {
     readonly v3000_sgroups_json: (a: number, b: number) => [number, number, number, number];
     readonly validate_nmr_spectrum_json: (a: number, b: number) => [number, number];
     readonly virtual_screen_ecfp4_json: (a: number, b: number, c: number, d: number, e: number) => [number, number];
+    readonly wasm_linear_memory_bytes: () => number;
     readonly whim_descriptors_json: (a: number) => [number, number];
     readonly whim_getaway_combined_json: (a: number) => [number, number];
     readonly write_cube_json: (a: number, b: number) => [number, number, number, number];

package/chematic_wasm.js

@@ -7397,6 +7397,20 @@ export function virtual_screen_ecfp4_json(query_smi, db_smiles_json, k) {
     }
 }
 
+/**
+ * Current WebAssembly linear-memory allocation in bytes.
+ *
+ * This is an allocation boundary, not a resident-set or live-object estimate:
+ * freed Rust allocations may remain in the linear-memory reservation. It exists
+ * so browser benchmark harnesses can report that dimension explicitly instead
+ * of inferring it from JavaScript heap snapshots.
+ * @returns {number}
+ */
+export function wasm_linear_memory_bytes() {
+    const ret = wasm.wasm_linear_memory_bytes();
+    return ret >>> 0;
+}
+
 /**
  * Compute WHIM descriptors (Weighted Holistic Invariant Molecular) from 3D coordinates.
  * Returns JSON array of 22 values: 11 unit-weight descriptors followed by 11 mass-weight

package/package.json

@@ -5,7 +5,7 @@
     "Kentaro Tanabe (kent-tokyo) <kent-tokyo@users.noreply.github.com>"
   ],
   "description": "WebAssembly bindings for chematic — use chematic from JavaScript/TypeScript",
-  "version": "1.0.14",
+  "version": "1.0.16",
   "license": "MIT OR Apache-2.0",
   "repository": {
     "type": "git",