renkin 0.27.0 → 0.28.0

package/README.md

@@ -622,6 +622,7 @@ see "Earlier milestones" below for older shipped work.
 
 ### Recently shipped
 
+- [x] **Audit Playground** (`[ Audit a Route ]` tab, shipped v0.28.0) — *Audit a route in your browser — the same pipeline, the same verdict, zero network calls.* The [browser playground](https://kent-tokyo.github.io/renkin/playground/) now audits a RENKIN or AiZynthFinder route export (single-route or Pandas batch) and an optional stock list entirely client-side, via a new `audit_route` WASM export that calls the identical report-building pipeline `renkin audit-route` uses — the same pass/fail/partial verdict either way, not a separately-maintained copy. Paste or upload, run off the main thread, download the JSON report.
 - [x] **Reproducible Route Audit** (`audit_manifest` on `renkin audit-route --output json`, shipped v0.27.0) — *Reproduce what was audited, from which input, with which stock and policy.* Every audit report now records RENKIN version, report schema version, source format/version, input/stock content SHA-256 hashes, and audit policy — tested for byte-identical determinism (auditing the same input twice), not just claimed. Adds a shared adapter conformance suite across RENKIN-native and AiZynthFinder route inputs, plus a written [reproducibility/compatibility contract](https://kent-tokyo.github.io/renkin/guides/audit-reproducibility-contract/) (verified-vs-supported versions, unknown-field tolerance, report-schema rules, adapter-fixture runbook). The [browser playground](https://kent-tokyo.github.io/renkin/playground/) also got a safety/UX pass this release: search runs off the main thread with cancel/time-budget support, structure rendering stays local by default (no third-party SMILES transmission), and search settings round-trip exactly through Copy CLI/Python.
 - [x] **RENKIN Bridge — Cross-Tool Route Audit** (`renkin audit-route`, RENKIN-native adapter shipped v0.25.0, AiZynthFinder adapter shipped v0.26.0) — *Keep AiZynthFinder. Audit its routes with RENKIN.* A tool-neutral route audit model: structural-integrity, stock, and declared-reaction forward-replay validation, each reported independently as `pass`/`fail`/`not_evaluable`, rolled up into a route-level `pass`/`fail`/`partial` verdict — never a silently force-passed boolean. v0.26.0 adds a real AiZynthFinder adapter (single-target and gzip batch JSON, verified against captured v4.4.1 output — see [`PROVENANCE.md`](tests/fixtures/aizynthfinder/v4.4.1/PROVENANCE.md)) plus `--format auto` detection, so both tools' routes run through the exact same audit pipeline; auditing the real fixtures also surfaced and fixed a shared forward-replay bug where precursor ordering, not just chemistry, affected the verdict. `renkin audit-route route.json --stock stock.smi --output json` audits every route in a file and aggregates the results into one machine-readable report, regardless of which tool produced it.
 - [x] Coverage mode (`--search-mode coverage`, [#101](https://github.com/kent-tokyo/renkin/issues/101), shipped v0.24.0) — opt-in Stage-1/Stage-2 template-count escalation, addressing the candidate-generation coverage gap below. Confirmed by a one-shot 500-target formal-TEST (`data/coverage_mode_formal_test/protocol_v2.md`): coverage +6.0pp, net gain +30, zero regressions, zero reranker failures, Stage-2 timeout rate 0.25% — all against pre-registered thresholds. See the Key Features table above for the shipped surface

package/package.json

@@ -5,7 +5,7 @@
     "kent-tokyo <kent-tokyo@users.noreply.github.com>"
   ],
   "description": "Ultra-fast retrosynthesis engine for computer-aided synthesis planning (CASP) — pure Rust, WASM-ready, Python bindings via PyO3",
-  "version": "0.27.0",
+  "version": "0.28.0",
   "license": "MIT",
   "repository": {
     "type": "git",

package/renkin.d.ts

@@ -1,6 +1,30 @@
 /* tslint:disable */
 /* eslint-disable */
 
+/**
+ * Audit a pasted/uploaded route export (WASM entry point) -- the browser
+ * counterpart to `renkin audit-route`, calling the identical
+ * `bridge::build_audit_route_report` pipeline so a route audited in the
+ * playground gets exactly the same pass/fail/partial verdict the CLI would
+ * produce for the same input, not a separately-maintained copy.
+ *
+ * # Arguments
+ * * `content`    - Route export JSON text (RENKIN `--format json` output,
+ *                   or an AiZynthFinder single-route/batch export). Plain
+ *                   JSON only -- unlike the CLI, this has no gzip support;
+ *                   a browser paste/upload never needs it.
+ * * `format`     - `"auto" | "renkin" | "aizynthfinder"`, same vocabulary
+ *                   as the CLI's `--format` flag.
+ * * `stock_text` - Optional `.smi`-style stock listing (one SMILES per
+ *                   line, `#`-comments allowed), or `""` for "no stock to
+ *                   check against".
+ *
+ * Returns a JSON string: either the `AuditRouteReport` shape (same as
+ * `renkin audit-route --output json`) or `{"error": "..."}` on a bad
+ * input (malformed JSON, unrecognized format, ...).
+ */
+export function audit_route(content: string, format: string, stock_text: string): string;
+
 /**
  * Static capabilities of this WASM build (browser edition), as a JSON
  * string -- real counts read from the same compiled-in data `find_routes`
@@ -56,14 +80,15 @@ export type InitInput = RequestInfo | URL | Response | BufferSource | WebAssembl
 
 export interface InitOutput {
     readonly memory: WebAssembly.Memory;
+    readonly audit_route: (a: number, b: number, c: number, d: number, e: number, f: number) => [number, number];
     readonly capabilities: () => [number, number];
     readonly find_routes: (a: number, b: number, c: number, d: number, e: number) => [number, number];
     readonly find_routes_v2: (a: number, b: number, c: number, d: number, e: number, f: number, g: number, h: number, i: number) => [number, number];
     readonly version: () => [number, number];
     readonly __wbindgen_externrefs: WebAssembly.Table;
-    readonly __wbindgen_free: (a: number, b: number, c: number) => void;
     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_start: () => void;
 }
 

package/renkin.js

@@ -1,5 +1,50 @@
 /* @ts-self-types="./renkin.d.ts" */
 
+/**
+ * Audit a pasted/uploaded route export (WASM entry point) -- the browser
+ * counterpart to `renkin audit-route`, calling the identical
+ * `bridge::build_audit_route_report` pipeline so a route audited in the
+ * playground gets exactly the same pass/fail/partial verdict the CLI would
+ * produce for the same input, not a separately-maintained copy.
+ *
+ * # Arguments
+ * * `content`    - Route export JSON text (RENKIN `--format json` output,
+ *                   or an AiZynthFinder single-route/batch export). Plain
+ *                   JSON only -- unlike the CLI, this has no gzip support;
+ *                   a browser paste/upload never needs it.
+ * * `format`     - `"auto" | "renkin" | "aizynthfinder"`, same vocabulary
+ *                   as the CLI's `--format` flag.
+ * * `stock_text` - Optional `.smi`-style stock listing (one SMILES per
+ *                   line, `#`-comments allowed), or `""` for "no stock to
+ *                   check against".
+ *
+ * Returns a JSON string: either the `AuditRouteReport` shape (same as
+ * `renkin audit-route --output json`) or `{"error": "..."}` on a bad
+ * input (malformed JSON, unrecognized format, ...).
+ * @param {string} content
+ * @param {string} format
+ * @param {string} stock_text
+ * @returns {string}
+ */
+export function audit_route(content, format, stock_text) {
+    let deferred4_0;
+    let deferred4_1;
+    try {
+        const ptr0 = passStringToWasm0(content, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ptr1 = passStringToWasm0(format, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len1 = WASM_VECTOR_LEN;
+        const ptr2 = passStringToWasm0(stock_text, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len2 = WASM_VECTOR_LEN;
+        const ret = wasm.audit_route(ptr0, len0, ptr1, len1, ptr2, len2);
+        deferred4_0 = ret[0];
+        deferred4_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred4_0, deferred4_1, 1);
+    }
+}
+
 /**
  * Static capabilities of this WASM build (browser edition), as a JSON
  * string -- real counts read from the same compiled-in data `find_routes`