renkin 0.35.0 → 0.37.0

package/README.md

@@ -563,7 +563,7 @@ The JSON output includes `avg_nodes_expanded`, `avg_confidence`, `avg_convergenc
 | `plan_with_constraints` | Constraint-DSL planning (element filters, step limits, confidence thresholds) |
 | `estimate_diversity` | Route diversity and coverage metrics |
 
-The server auto-detects `data/building_blocks.smi` and `data/templates_extracted_5000.smi` in the working directory. Falls back to the embedded `DEFAULT_BUILDING_BLOCKS` / `default_rules()` defaults if not found (152 unique building blocks per `ChemEnv::bb_count()`, 26 handcrafted rules — verified 2026-08-24, after `buchwald_hartwig_retro`'s removal (issue #77: same ring-fused-nitrogen atom-loss defect as `aryl_amine_retro`, plus a corrupted surviving fragment) dropped the count from 27; a "509-BB / 20-rule" figure was previously documented here without verification).
+The server auto-detects `data/building_blocks.smi` and `data/templates_extracted_5000.smi` in the working directory. Falls back to the embedded `DEFAULT_BUILDING_BLOCKS` / `default_rules()` defaults if not found (152 unique building blocks per `ChemEnv::bb_count()`, 21 handcrafted rules — verified 2026-08-29, after `heck_retro`'s removal (ring-fusion connectivity-collapse defect on internal alkenes fused to the same aromatic ring the leaving-group Br attaches to, confirmed by direct `apply_retro` reproduction on indene) dropped the count from 22, which itself followed `negishi_retro`'s and `grignard_addition_retro`'s removal (v0.36.0 rule-safety census: same ring-fused-atom-duplication defect as `aryl_amine_retro`/`buchwald_hartwig_retro`) dropping it from 24; a "509-BB / 20-rule" figure was previously documented here without verification).
 
 ```bash
 cargo build --release
@@ -602,7 +602,7 @@ Target SMILES
 ┌─────────────────────────┐
 │     chem_env.rs         │  ← chematic wrapper
 │  - SMILES parse         │     canonical-SMILES FxHashSet BB lookup (O(1))
-│  - 20 built-in + up to 50k via --templates  │     fragment sanitization + ring-leak filter
+│  - 22 built-in + up to 50k via --templates  │     fragment sanitization + ring-leak filter
 │  - Building block check │     apply_retro memoization cache
 └────────────┬────────────┘
              │  par_iter (rayon / sequential on WASM)

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": "0.35.0",
+  "version": "0.37.0",
   "license": "MIT",
   "repository": {
     "type": "git",

package/renkin.d.ts

@@ -103,6 +103,41 @@ export function find_routes_v2(target: string, depth: number, max_routes: number
  */
 export function find_routes_v3(target: string, depth: number, max_routes: number, beam_width: number, avoid_elements: string, require_elements: string, spectator_bond_policy: string): string;
 
+/**
+ * Same as [`find_routes_v3`], plus `beam_diversity_policy`/
+ * `beam_diversity_slots` (`docs/design/diversity-reserved-beam-v0.md`):
+ * `"off"` (default) | `"diagnostics_only"` | `"active"`, same vocabulary
+ * as the CLI's `--beam-diversity-policy` flag and the Python binding's
+ * `beam_diversity_policy` kwarg. `"active"` can change which candidates
+ * (and therefore which `routes`) come back, same caveat as
+ * `spectator_bond_policy`'s own `"gated"`. A distinct function name
+ * rather than extending `find_routes_v3`'s signature, matching that
+ * function's own stated reasoning. `beam_diversity_stats` isn't surfaced
+ * in this output either, for the same reason `spectator_bond`'s findings
+ * aren't -- WASM has no `search_diagnostics`-equivalent block at all
+ * today, for any `CrowdOutDiagnostics` field; only the policy control
+ * itself (and its effect on `routes`) is in scope here.
+ */
+export function find_routes_v4(target: string, depth: number, max_routes: number, beam_width: number, avoid_elements: string, require_elements: string, spectator_bond_policy: string, beam_diversity_policy: string, beam_diversity_slots: number): string;
+
+/**
+ * Same as [`find_routes_v4`], plus `element_accounting_policy`
+ * (`docs/design/candidate-time-element-accounting-gate-v0.md`): `"off"`
+ * (default) | `"diagnostics_only"` | `"gated"`, same vocabulary as the
+ * CLI's `--element-accounting-policy` flag and the Python binding's
+ * `element_accounting_policy` kwarg -- an independent axis from
+ * `spectator_bond_policy`, never folded together. `"gated"` can change
+ * which candidates (and therefore which `routes`) come back, same caveat
+ * as `spectator_bond_policy`'s own `"gated"`. A distinct function name
+ * rather than extending `find_routes_v4`'s signature, matching that
+ * function's own stated reasoning. `element_accounting_gated_out` isn't
+ * surfaced in this output either, for the same reason `spectator_bond`'s
+ * findings aren't -- WASM has no `search_diagnostics`-equivalent block at
+ * all today, for any `CrowdOutDiagnostics` field; only the policy control
+ * itself (and its effect on `routes`) is in scope here.
+ */
+export function find_routes_v5(target: string, depth: number, max_routes: number, beam_width: number, avoid_elements: string, require_elements: string, spectator_bond_policy: string, element_accounting_policy: string, beam_diversity_policy: string, beam_diversity_slots: number): string;
+
 /**
  * Return the crate version string.
  */
@@ -118,6 +153,8 @@ export interface InitOutput {
     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 find_routes_v3: (a: number, b: number, c: number, d: number, e: number, f: number, g: number, h: number, i: number, j: number, k: number) => [number, number];
+    readonly find_routes_v4: (a: number, b: number, c: number, d: number, e: number, f: number, g: number, h: number, i: number, j: number, k: number, l: number, m: number, n: number) => [number, number];
+    readonly find_routes_v5: (a: number, b: number, c: number, d: number, e: number, f: number, g: number, h: number, i: number, j: number, k: number, l: number, m: number, n: number, o: number, p: number) => [number, number];
     readonly version: () => [number, number];
     readonly __wbindgen_externrefs: WebAssembly.Table;
     readonly __wbindgen_malloc: (a: number, b: number) => number;

package/renkin.js

@@ -228,6 +228,106 @@ export function find_routes_v3(target, depth, max_routes, beam_width, avoid_elem
     }
 }
 
+/**
+ * Same as [`find_routes_v3`], plus `beam_diversity_policy`/
+ * `beam_diversity_slots` (`docs/design/diversity-reserved-beam-v0.md`):
+ * `"off"` (default) | `"diagnostics_only"` | `"active"`, same vocabulary
+ * as the CLI's `--beam-diversity-policy` flag and the Python binding's
+ * `beam_diversity_policy` kwarg. `"active"` can change which candidates
+ * (and therefore which `routes`) come back, same caveat as
+ * `spectator_bond_policy`'s own `"gated"`. A distinct function name
+ * rather than extending `find_routes_v3`'s signature, matching that
+ * function's own stated reasoning. `beam_diversity_stats` isn't surfaced
+ * in this output either, for the same reason `spectator_bond`'s findings
+ * aren't -- WASM has no `search_diagnostics`-equivalent block at all
+ * today, for any `CrowdOutDiagnostics` field; only the policy control
+ * itself (and its effect on `routes`) is in scope here.
+ * @param {string} target
+ * @param {number} depth
+ * @param {number} max_routes
+ * @param {number} beam_width
+ * @param {string} avoid_elements
+ * @param {string} require_elements
+ * @param {string} spectator_bond_policy
+ * @param {string} beam_diversity_policy
+ * @param {number} beam_diversity_slots
+ * @returns {string}
+ */
+export function find_routes_v4(target, depth, max_routes, beam_width, avoid_elements, require_elements, spectator_bond_policy, beam_diversity_policy, beam_diversity_slots) {
+    let deferred6_0;
+    let deferred6_1;
+    try {
+        const ptr0 = passStringToWasm0(target, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ptr1 = passStringToWasm0(avoid_elements, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len1 = WASM_VECTOR_LEN;
+        const ptr2 = passStringToWasm0(require_elements, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len2 = WASM_VECTOR_LEN;
+        const ptr3 = passStringToWasm0(spectator_bond_policy, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len3 = WASM_VECTOR_LEN;
+        const ptr4 = passStringToWasm0(beam_diversity_policy, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len4 = WASM_VECTOR_LEN;
+        const ret = wasm.find_routes_v4(ptr0, len0, depth, max_routes, beam_width, ptr1, len1, ptr2, len2, ptr3, len3, ptr4, len4, beam_diversity_slots);
+        deferred6_0 = ret[0];
+        deferred6_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred6_0, deferred6_1, 1);
+    }
+}
+
+/**
+ * Same as [`find_routes_v4`], plus `element_accounting_policy`
+ * (`docs/design/candidate-time-element-accounting-gate-v0.md`): `"off"`
+ * (default) | `"diagnostics_only"` | `"gated"`, same vocabulary as the
+ * CLI's `--element-accounting-policy` flag and the Python binding's
+ * `element_accounting_policy` kwarg -- an independent axis from
+ * `spectator_bond_policy`, never folded together. `"gated"` can change
+ * which candidates (and therefore which `routes`) come back, same caveat
+ * as `spectator_bond_policy`'s own `"gated"`. A distinct function name
+ * rather than extending `find_routes_v4`'s signature, matching that
+ * function's own stated reasoning. `element_accounting_gated_out` isn't
+ * surfaced in this output either, for the same reason `spectator_bond`'s
+ * findings aren't -- WASM has no `search_diagnostics`-equivalent block at
+ * all today, for any `CrowdOutDiagnostics` field; only the policy control
+ * itself (and its effect on `routes`) is in scope here.
+ * @param {string} target
+ * @param {number} depth
+ * @param {number} max_routes
+ * @param {number} beam_width
+ * @param {string} avoid_elements
+ * @param {string} require_elements
+ * @param {string} spectator_bond_policy
+ * @param {string} element_accounting_policy
+ * @param {string} beam_diversity_policy
+ * @param {number} beam_diversity_slots
+ * @returns {string}
+ */
+export function find_routes_v5(target, depth, max_routes, beam_width, avoid_elements, require_elements, spectator_bond_policy, element_accounting_policy, beam_diversity_policy, beam_diversity_slots) {
+    let deferred7_0;
+    let deferred7_1;
+    try {
+        const ptr0 = passStringToWasm0(target, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ptr1 = passStringToWasm0(avoid_elements, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len1 = WASM_VECTOR_LEN;
+        const ptr2 = passStringToWasm0(require_elements, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len2 = WASM_VECTOR_LEN;
+        const ptr3 = passStringToWasm0(spectator_bond_policy, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len3 = WASM_VECTOR_LEN;
+        const ptr4 = passStringToWasm0(element_accounting_policy, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len4 = WASM_VECTOR_LEN;
+        const ptr5 = passStringToWasm0(beam_diversity_policy, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len5 = WASM_VECTOR_LEN;
+        const ret = wasm.find_routes_v5(ptr0, len0, depth, max_routes, beam_width, ptr1, len1, ptr2, len2, ptr3, len3, ptr4, len4, ptr5, len5, beam_diversity_slots);
+        deferred7_0 = ret[0];
+        deferred7_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred7_0, deferred7_1, 1);
+    }
+}
+
 /**
  * Return the crate version string.
  * @returns {string}