renkin 0.30.0 → 0.31.0

package/README.md

@@ -21,13 +21,19 @@
 
 ---
 
+**Keep your planner. Audit every route.** Audit retrosynthesis routes from AiZynthFinder, Syntheseus, or RENKIN — locally, reproducibly, and without sending molecular structures anywhere.
+
+[**Audit a route in your browser →**](https://kent-tokyo.github.io/renkin/playground/) · [**Python quick start ↓**](#audit-a-route) · [**Route planning engine ↓**](#quick-start)
+
+---
+
 ## What is RENKIN?
 
-RENKIN is an open-source **retrosynthesis engine** for **computer-aided synthesis planning (CASP)** that automatically discovers optimal chemical reaction routes from a target molecule back to cheap, commercially available starting materials.
+RENKIN Bridge is a tool-neutral **route auditor**: it checks structural integrity, stock coverage, and declared-reaction forward-replay for routes from **AiZynthFinder**, **Syntheseus**, or RENKIN's own planner — the identical `pass`/`fail`/`partial` pipeline regardless of which tool produced the route, entirely local and reproducible (every audit records a verifiable [`audit_manifest`](https://kent-tokyo.github.io/renkin/guides/audit-reproducibility-contract/)), structures never leaving your machine unless you explicitly ask.
 
-Built entirely in Rust with the [`chematic`](https://docs.rs/chematic/) cheminformatics crate — zero C/C++ dependencies, `#![forbid(unsafe_code)]` throughout. One codebase compiles to a native CLI, a Rust library, Python wheels (PyO3), and a WebAssembly module that runs entirely client-side in the browser.
+RENKIN is also, in its own right, an open-source **retrosynthesis engine** for **computer-aided synthesis planning (CASP)** that automatically discovers chemical reaction routes from a target molecule back to cheap, commercially available starting materials.
 
-Use RENKIN as an independent audit layer for retrosynthesis routes generated by RENKIN or AiZynthFinder — see [RENKIN Bridge / `audit-route`](#key-features) below.
+Built entirely in Rust with the [`chematic`](https://docs.rs/chematic/) cheminformatics crate — zero C/C++ dependencies, `#![forbid(unsafe_code)]` throughout. One codebase compiles to a native CLI, a Rust library, Python wheels (PyO3), and a WebAssembly module that runs entirely client-side in the browser.
 
 ---
 
@@ -39,6 +45,10 @@ cargo add renkin            # Rust
 npm install renkin          # JavaScript (browser / bundler -- see docs/api/wasm.md)
 ```
 
+Auditing Syntheseus routes needs one more, optional package:
+`pip install renkin[syntheseus]` (verified against Syntheseus `0.7.2` and
+`0.8.0` — see the [compatibility spike](https://github.com/kent-tokyo/renkin/blob/master/docs/design/syntheseus-0.8-compatibility-spike.md)).
+
 ---
 
 ## Live Playground
@@ -47,8 +57,44 @@ npm install renkin          # JavaScript (browser / bundler -- see docs/api/wasm
 
 ---
 
+## Audit a Route
+
+Bring a route from wherever you already plan them — every path below runs through the identical audit pipeline: the same `pass`/`fail`/`partial` verdict regardless of source tool, or whether you ran it from the CLI, Python, or a browser tab.
+
+**AiZynthFinder**
+
+```python
+import json
+import renkin
+
+report = json.loads(
+    renkin.audit_route(open("trees.json").read(), format="aizynthfinder")
+)
+print(report["summary"])
+```
+
+**Syntheseus** (`pip install renkin[syntheseus]`)
+
+```python
+import json
+import renkin
+from renkin.syntheseus_exporter import dumps_syntheseus_route_v1
+
+route_json = dumps_syntheseus_route_v1(my_synthesis_graph)
+report = json.loads(renkin.audit_route(route_json, format="syntheseus"))
+print(report["summary"])
+```
+
+**In your browser** — no installation, no upload, no server: [**Try the Playground →**](https://kent-tokyo.github.io/renkin/playground/)
+
+Full walkthroughs with real output, end to end: [AiZynthFinder](https://kent-tokyo.github.io/renkin/guides/aizynthfinder-audit-demo/) · [Syntheseus](https://kent-tokyo.github.io/renkin/guides/syntheseus-audit-demo/).
+
+---
+
 ## Quick Start
 
+*Planning a route from scratch, not auditing one you already have — see [Audit a Route](#audit-a-route) above for that.*
+
 ```python
 import json
 import renkin

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": "0.30.0",
+  "version": "0.31.0",
   "license": "MIT",
   "repository": {
     "type": "git",