@kent-tokyo/chematic 0.11.0 → 0.13.0

package/chematic_wasm.d.ts

@@ -794,15 +794,20 @@ export function ecfp_bitvec_custom(mol: MolHandle, radius: number, nbits: number
  * Run the opt-in v2 embedding pipeline, applied directly to `mol`'s own atom
  * order (never canonicalizes/reparses -- see the module doc).
  *
- * `config_json` must be an object with exactly the 15 fields `PipelineV2Config`
- * requires (camelCase keys: `embedSeed`, `maxAttempts`, `embedTimeoutMs`,
- * `useExpTorsions`, `useSmallRingTorsions`, `useMacrocycleTorsions`,
- * `useMacrocycle14Bounds`, `includeLegacyTorsionHeuristic`, `stereoPolicy`,
- * `failOnUnevaluableStereo`, `forceFieldPolicy`, `forceFieldMaxIterations`,
- * `gateMmff94TorsionOop`, `ringTorsionPolicy`, `totalTimeoutMs`) -- an unknown
- * field, a missing field, an unknown `stereoPolicy`/`ringTorsionPolicy`/
- * `forceFieldPolicy` string, or a wrong-typed/out-of-range integer all fail
- * closed rather than silently defaulting.
+ * `config_json` must be an object with the 15 required fields
+ * `PipelineV2Config` requires (camelCase keys: `embedSeed`, `maxAttempts`,
+ * `embedTimeoutMs`, `useExpTorsions`, `useSmallRingTorsions`,
+ * `useMacrocycleTorsions`, `useMacrocycle14Bounds`,
+ * `includeLegacyTorsionHeuristic`, `stereoPolicy`, `failOnUnevaluableStereo`,
+ * `forceFieldPolicy`, `forceFieldMaxIterations`, `gateMmff94TorsionOop`,
+ * `ringTorsionPolicy`, `totalTimeoutMs`), plus one optional field added in
+ * Priority 2 (issue #227): `gateMmff94StretchBend` (`#[serde(default)]` ->
+ * `false` if omitted, so pre-Priority-2 caller configs keep working
+ * unmodified, matching `false`'s meaning of "existing/unchanged behavior"
+ * everywhere else in this codebase). An unknown field, a missing *required*
+ * field, an unknown `stereoPolicy`/`ringTorsionPolicy`/`forceFieldPolicy`
+ * string, or a wrong-typed/out-of-range integer all fail closed rather than
+ * silently defaulting.
  *
  * Never throws. Always returns a JSON string tagged with `schemaVersion: 1` and
  * `ok: true`/`false` -- see the module doc for both shapes.

package/chematic_wasm.js

@@ -104,7 +104,7 @@ export class ConformerHandle {
         const ret = wasm.conformerhandle_get_conformer_pdb(this.__wbg_ptr, idx);
         let v1;
         if (ret[0] !== 0) {
-            v1 = getStringFromWasm0(ret[0], ret[1]).slice();
+            v1 = getStringFromWasm0(ret[0], ret[1]);
             wasm.__wbindgen_free(ret[0], ret[1] * 1, 1);
         }
         return v1;
@@ -1890,15 +1890,20 @@ export function ecfp_bitvec_custom(mol, radius, nbits, use_chirality) {
  * Run the opt-in v2 embedding pipeline, applied directly to `mol`'s own atom
  * order (never canonicalizes/reparses -- see the module doc).
  *
- * `config_json` must be an object with exactly the 15 fields `PipelineV2Config`
- * requires (camelCase keys: `embedSeed`, `maxAttempts`, `embedTimeoutMs`,
- * `useExpTorsions`, `useSmallRingTorsions`, `useMacrocycleTorsions`,
- * `useMacrocycle14Bounds`, `includeLegacyTorsionHeuristic`, `stereoPolicy`,
- * `failOnUnevaluableStereo`, `forceFieldPolicy`, `forceFieldMaxIterations`,
- * `gateMmff94TorsionOop`, `ringTorsionPolicy`, `totalTimeoutMs`) -- an unknown
- * field, a missing field, an unknown `stereoPolicy`/`ringTorsionPolicy`/
- * `forceFieldPolicy` string, or a wrong-typed/out-of-range integer all fail
- * closed rather than silently defaulting.
+ * `config_json` must be an object with the 15 required fields
+ * `PipelineV2Config` requires (camelCase keys: `embedSeed`, `maxAttempts`,
+ * `embedTimeoutMs`, `useExpTorsions`, `useSmallRingTorsions`,
+ * `useMacrocycleTorsions`, `useMacrocycle14Bounds`,
+ * `includeLegacyTorsionHeuristic`, `stereoPolicy`, `failOnUnevaluableStereo`,
+ * `forceFieldPolicy`, `forceFieldMaxIterations`, `gateMmff94TorsionOop`,
+ * `ringTorsionPolicy`, `totalTimeoutMs`), plus one optional field added in
+ * Priority 2 (issue #227): `gateMmff94StretchBend` (`#[serde(default)]` ->
+ * `false` if omitted, so pre-Priority-2 caller configs keep working
+ * unmodified, matching `false`'s meaning of "existing/unchanged behavior"
+ * everywhere else in this codebase). An unknown field, a missing *required*
+ * field, an unknown `stereoPolicy`/`ringTorsionPolicy`/`forceFieldPolicy`
+ * string, or a wrong-typed/out-of-range integer all fail closed rather than
+ * silently defaulting.
  *
  * Never throws. Always returns a JSON string tagged with `schemaVersion: 1` and
  * `ok: true`/`false` -- see the module doc for both shapes.
@@ -5194,11 +5199,11 @@ export function xlogp3_per_atom_json(mol) {
 function __wbg_get_imports() {
     const import0 = {
         __proto__: null,
-        __wbg___wbindgen_is_undefined_c05833b95a3cf397: function(arg0) {
+        __wbg___wbindgen_is_undefined_6cff064c44e0d823: function(arg0) {
             const ret = arg0 === undefined;
             return ret;
         },
-        __wbg___wbindgen_string_get_b0ca35b86a603356: function(arg0, arg1) {
+        __wbg___wbindgen_string_get_d154f1e671052120: function(arg0, arg1) {
             const obj = arg1;
             const ret = typeof(obj) === 'string' ? obj : undefined;
             var ptr1 = isLikeNone(ret) ? 0 : passStringToWasm0(ret, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
@@ -5206,10 +5211,10 @@ function __wbg_get_imports() {
             getDataViewMemory0().setInt32(arg0 + 4 * 1, len1, true);
             getDataViewMemory0().setInt32(arg0 + 4 * 0, ptr1, true);
         },
-        __wbg___wbindgen_throw_344f42d3211c4765: function(arg0, arg1) {
+        __wbg___wbindgen_throw_bb96b2010945f0bc: function(arg0, arg1) {
             throw new Error(getStringFromWasm0(arg0, arg1));
         },
-        __wbg_error_744744ff0c9861e6: function(arg0) {
+        __wbg_error_dd408a7b3cb542dd: function(arg0) {
             console.error(arg0);
         },
         __wbg_now_e7c6795a7f81e10f: function(arg0) {
@@ -5220,19 +5225,19 @@ function __wbg_get_imports() {
             const ret = arg0.performance;
             return ret;
         },
-        __wbg_static_accessor_GLOBAL_4ef717fb391d88b7: function() {
-            const ret = typeof global === 'undefined' ? null : global;
+        __wbg_static_accessor_GLOBAL_THIS_466428f93b4eaa76: function() {
+            const ret = typeof globalThis === 'undefined' ? null : globalThis;
             return isLikeNone(ret) ? 0 : addToExternrefTable0(ret);
         },
-        __wbg_static_accessor_GLOBAL_THIS_8d1badc68b5a74f4: function() {
-            const ret = typeof globalThis === 'undefined' ? null : globalThis;
+        __wbg_static_accessor_GLOBAL_c7aea38d4de089bc: function() {
+            const ret = typeof global === 'undefined' ? null : global;
             return isLikeNone(ret) ? 0 : addToExternrefTable0(ret);
         },
-        __wbg_static_accessor_SELF_146583524fe1469b: function() {
+        __wbg_static_accessor_SELF_42d4fae05e59267a: function() {
             const ret = typeof self === 'undefined' ? null : self;
             return isLikeNone(ret) ? 0 : addToExternrefTable0(ret);
         },
-        __wbg_static_accessor_WINDOW_f2829a2234d7819e: function() {
+        __wbg_static_accessor_WINDOW_e0db14a0eba6a812: function() {
             const ret = typeof window === 'undefined' ? null : window;
             return isLikeNone(ret) ? 0 : addToExternrefTable0(ret);
         },
@@ -5417,11 +5422,15 @@ function __wbg_finalize_init(instance, module) {
 
 async function __wbg_load(module, imports) {
     if (typeof Response === 'function' && module instanceof Response) {
+        if (!module.ok) {
+            throw new Error(`failed to fetch Wasm: ${module.status} ${module.statusText} fetching '${module.url}'`);
+        }
+
         if (typeof WebAssembly.instantiateStreaming === 'function') {
             try {
                 return await WebAssembly.instantiateStreaming(module, imports);
             } catch (e) {
-                const validResponse = module.ok && expectedResponseType(module.type);
+                const validResponse = expectedResponseType(module.type);
 
                 if (validResponse && module.headers.get('Content-Type') !== 'application/wasm') {
                     console.warn("`WebAssembly.instantiateStreaming` failed because your server does not serve Wasm with `application/wasm` MIME type. Falling back to `WebAssembly.instantiate` which is slower. Original error:\n", e);

package/package.json

@@ -5,7 +5,7 @@
     "kent-tokyo <kent-tokyo@users.noreply.github.com>"
   ],
   "description": "WebAssembly bindings for chematic — use chematic from JavaScript/TypeScript",
-  "version": "0.11.0",
+  "version": "0.13.0",
   "license": "MIT OR Apache-2.0",
   "repository": {
     "type": "git",