@kent-tokyo/chematic 0.4.30 → 0.7.0

package/chematic_wasm.d.ts

@@ -1199,7 +1199,33 @@ export function mmff94_charges_json(mol: MolHandle): string;
 export function mmff94_charges_typed_json(mol: MolHandle): string;
 
 /**
- * Compute MMFF94 energy breakdown for current rule-based 3D geometry.
+ * Compute MMFF94 energy breakdown for EXPLICIT, caller-supplied 3D
+ * coordinates -- unlike `mmff94_energy_breakdown_json`, this reads the
+ * geometry the caller actually has (e.g. from `pdb_coords_json`,
+ * `generate_3d_coords_json`, `generate_3d_etkdg_coords_json`, or an
+ * externally computed conformer) instead of silently generating a fresh
+ * rule-based one, matching the Python binding's
+ * `mol.mmff94_energy_breakdown(coords)` contract (issue #90).
+ *
+ * `coords_json` -- JSON array of `[x,y,z]` arrays (Å), one per heavy atom,
+ * in the same atom order as `mol`.
+ *
+ * Returns JSON `{"bond":B,"angle":A,"stretch_bend":S,"torsion":T,"oop":O,
+ * "vdw":V,"electrostatic":E,"total":X}` at full `f64` round-trip precision
+ * (not rounded -- this API exists specifically for oracle comparison
+ * against the Python binding, where 4-decimal rounding would mask
+ * sub-1e-4 discrepancies), or `{"error":"<msg>"}` on malformed JSON, a
+ * non-finite coordinate, or a coordinate-count/atom-count mismatch. Never
+ * falls back to a generated conformer.
+ */
+export function mmff94_energy_breakdown_from_coords_json(mol: MolHandle, coords_json: string): string;
+
+/**
+ * Computes energy on an internally generated conformer.
+ * `MolHandle` stores topology only; coordinates previously read from PDB/XYZ
+ * are not used by this function.
+ * Use [`mmff94_energy_breakdown_from_coords_json`] for explicit coordinates.
+ *
  * Returns JSON: {"bond":B,"angle":A,"torsion":T,"vdw":V,"elec":E,"total":X} or {"error":"..."}.
  */
 export function mmff94_energy_breakdown_json(mol: MolHandle): string;
@@ -1257,6 +1283,17 @@ export function mol_block_coords_json(mol_block: string): string;
  */
 export function mol_block_from_smiles(smiles: string): string;
 
+/**
+ * Rejected wedge/hash stereocenters for a MOL V2000 block, as JSON.
+ *
+ * Companion to [`mol_from_sdf_block`]/[`mol_block_coords_json`] -- returns
+ * `[{"atom_idx":N,"reason":"..."}]`, empty unless a wedge/hash bond was
+ * present at some center and got rejected. See
+ * `crates/chematic-py/src/formats.rs`'s `from_mol_block_with_diagnostics`
+ * for the reason vocabulary (kept identical across bindings).
+ */
+export function mol_block_stereo_diagnostics_json(mol_block: string): string;
+
 /**
  * Only the first molecular fragment in the document is returned.
  * Returns a JS error if the document cannot be parsed.
@@ -1279,7 +1316,10 @@ export function mol_from_cml(cml: string): MolHandle;
 export function mol_from_moljson(json: string): MolHandle;
 
 /**
- * Parse a PDB file and return a `MolHandle` (topology only; coordinates are discarded).
+ * Parse a PDB file and return a `MolHandle` (topology only; coordinates are
+ * discarded -- use [`pdb_coords_json`] to recover them in the SAME atom
+ * order, and [`mmff94_energy_breakdown_from_coords_json`] to score them
+ * without chematic regenerating a fresh conformer).
  *
  * Uses CONECT records for connectivity if present; otherwise infers bonds from
  * atom distances (the same heuristic as the internal `pdb_to_molecule` function).
@@ -1312,6 +1352,12 @@ export function mol_from_xyz(xyz: string): MolHandle;
  */
 export function mol_next_atom_idx(mol: MolHandle): number;
 
+/**
+ * Rejected wedge/hash stereocenters for a MOL V3000 block, as JSON. Same
+ * shape as [`mol_block_stereo_diagnostics_json`] but for V3000 input.
+ */
+export function mol_v3000_stereo_diagnostics_json(block: string): string;
+
 /**
  * Return a new `MolHandle` with one atom appended.
  *
@@ -1450,6 +1496,19 @@ export function parse_cxsmiles_json(s: string): string;
  */
 export function parse_smiles(s: string): MolHandle;
 
+/**
+ * Extract the atomic coordinates from a PDB block, in the SAME atom order
+ * `mol_from_pdb` returns topology for (both read the identical underlying
+ * parse via `parse_pdb_molecule_and_coords`, so atom-index correspondence
+ * between the two calls is structural, not just conventional -- issue #90).
+ *
+ * Returns JSON `[[x,y,z],...]` (full `f64` precision, not rounded -- for
+ * oracle comparison against the Python binding) or `{"error":"<msg>"}` --
+ * including when a coordinate field parsed to a non-finite value (see
+ * `coords_all_finite`'s doc comment), rather than emitting invalid JSON.
+ */
+export function pdb_coords_json(pdb: string): string;
+
 /**
  * PEOE_VSA descriptors (14 bins) as a JSON array.
  */
@@ -1500,6 +1559,54 @@ export function predict_pka_json(smiles: string): string;
  */
 export function random_smiles_json(smiles: string, count: number, seed: bigint): string;
 
+/**
+ * RDKit-bit-exact ECFP4 (radius=2, 2048 bits, `useChirality=false`, `useBondTypes=true`,
+ * RDKit's default atom invariant) as a bit-packed byte vector (256 bytes = 2048 bits).
+ *
+ * Bit-for-bit identical to
+ * `rdFingerprintGenerator.GetMorganGenerator(radius=2, fpSize=2048).GetFingerprint(mol)`
+ * for every input this preprocessing handles. **Not** the same bits as `ecfp4_bitvec`
+ * (that path uses chematic's own FNV-1a hash and is not RDKit-bit-compatible by
+ * design -- the two are never silently interchanged).
+ *
+ * Returns a JS error (its string carrying `RdkitMorganError`'s `Display` text, e.g.
+ * `"rdkit-exact ecfp4: aromaticity: ..."`) if RDKit-parity aromaticity preprocessing
+ * fails, never a silent fallback to `ecfp4_bitvec`'s Hückel-based engine -- the two
+ * engines are not bit-compatible, so a silent substitution would look successful
+ * while actually returning the wrong hash. See `docs/ecfp4_bitexact_api_rfc.md`.
+ */
+export function rdkit_ecfp4_bitvec(mol: MolHandle): Uint8Array;
+
+/**
+ * Same fingerprint as `rdkit_ecfp4_bitvec`, plus the raw (unfolded) data behind it, as
+ * JSON: `{"fingerprint":[u8,...],"sparseCounts":{"rawId":count,...},
+ * "rawBitInfo":{"rawId":[[atomIdx,radius],...],...},
+ * "foldedBitInfo":{"bit":[[atomIdx,radius],...],...}}`.
+ *
+ * Returns a JS error on the same preprocessing failures as `rdkit_ecfp4_bitvec`.
+ */
+export function rdkit_ecfp4_detail_json(mol: MolHandle): string;
+
+/**
+ * RDKit-bit-exact Morgan/ECFP fingerprint at a caller-chosen radius/bit-width, as a
+ * bit-packed byte vector (`nbits / 8` bytes, LSB-first).
+ *
+ * `radius` must be 0, 1, 2 (`rdkit_ecfp4_bitvec`'s ECFP4), or 3. `nbits` must be one
+ * of 128, 256, 512, 1024, or 2048. Each of these 20 combinations is independently
+ * re-verified against a live RDKit oracle (not assumed to generalize from
+ * radius=2/2048 bits alone) -- see `validation/ecfp4_rdkit_stable_api_fixtures.json`.
+ * An unsupported value returns a JS error rather than being silently coerced to the
+ * nearest supported one.
+ */
+export function rdkit_ecfp_config_bitvec(mol: MolHandle, radius: number, nbits: number): Uint8Array;
+
+/**
+ * Same fingerprint as `rdkit_ecfp_config_bitvec`, plus the raw (unfolded) data -- see
+ * `rdkit_ecfp4_detail_json` for the JSON shape (identical, generalized to this
+ * function's `radius`/`nbits`).
+ */
+export function rdkit_ecfp_config_detail_json(mol: MolHandle, radius: number, nbits: number): string;
+
 /**
  * Return a copy of the molecule with all explicit hydrogen atoms removed.
  */
@@ -1588,11 +1695,15 @@ export function sdf_from_records_json(smiles_json: string, names_json: string, p
  *
  * Each record has the shape:
  * ```json
- * {"smiles":"CC(=O)O","name":"aspirin","properties":{"MW":"180.2","Activity":"high"}}
+ * {"smiles":"CC(=O)O","name":"aspirin","properties":{"MW":"180.2","Activity":"high"},"stereo_diagnostics":[]}
  * ```
  *
  * Invalid records are represented as `null`.  SD data fields are included in
- * `properties`; multi-line values are joined with `\n`.
+ * `properties`; multi-line values are joined with `\n`. `stereo_diagnostics`
+ * is a list of `{"atom_idx":N,"reason":"..."}` objects, one per rejected
+ * wedge/hash center (see [`mol_block_stereo_diagnostics_json`] for the
+ * reason vocabulary) -- empty unless a wedge/hash bond was present at some
+ * center and got rejected.
  */
 export function sdf_to_records_json(sdf: string): string;
 
@@ -1987,12 +2098,14 @@ export interface InitOutput {
     readonly minimize_uff_json: (a: number, b: number, c: number, d: number, e: number) => [number, number];
     readonly mmff94_charges_json: (a: number) => [number, number];
     readonly mmff94_charges_typed_json: (a: number) => [number, number];
+    readonly mmff94_energy_breakdown_from_coords_json: (a: number, b: number, c: number) => [number, number];
     readonly mmff94_energy_breakdown_json: (a: number) => [number, number];
     readonly mmff94_partial_charges_json: (a: number) => [number, number];
     readonly mmp_pairs_json: (a: number, b: number) => [number, number, number, number];
     readonly mol2_to_smiles: (a: number, b: number) => [number, number];
     readonly mol_block_coords_json: (a: number, b: number) => [number, number, number, number];
     readonly mol_block_from_smiles: (a: number, b: number) => [number, number, number, number];
+    readonly mol_block_stereo_diagnostics_json: (a: number, b: number) => [number, number, number, number];
     readonly mol_from_cdxml: (a: number, b: number) => [number, number, number];
     readonly mol_from_cml: (a: number, b: number) => [number, number, number];
     readonly mol_from_moljson: (a: number, b: number) => [number, number, number];
@@ -2001,6 +2114,7 @@ export interface InitOutput {
     readonly mol_from_v3000_block: (a: number, b: number) => [number, number, number];
     readonly mol_from_xyz: (a: number, b: number) => [number, number, number];
     readonly mol_next_atom_idx: (a: number) => number;
+    readonly mol_v3000_stereo_diagnostics_json: (a: number, b: number) => [number, number, number, number];
     readonly mol_with_atom_added: (a: number, b: number, c: number) => [number, number, number];
     readonly mol_with_atom_charge: (a: number, b: number, c: number) => [number, number, number];
     readonly mol_with_atom_element: (a: number, b: number, c: number, d: number) => [number, number, number];
@@ -2091,12 +2205,17 @@ export interface InitOutput {
     readonly parse_cxsmarts_json: (a: number, b: number) => [number, number, number, number];
     readonly parse_cxsmiles_json: (a: number, b: number) => [number, number, number, number];
     readonly parse_smiles: (a: number, b: number) => [number, number, number];
+    readonly pdb_coords_json: (a: number, b: number) => [number, number];
     readonly peoe_vsa_json: (a: number) => [number, number];
     readonly pharmacophore_features_json: (a: number) => [number, number];
     readonly pharmacophore_fp_2d_summary: (a: number) => [number, number];
     readonly pharmacophore_fp_3d_summary: (a: number) => [number, number];
     readonly predict_pka_json: (a: number, b: number) => [number, number];
     readonly random_smiles_json: (a: number, b: number, c: number, d: bigint) => [number, number, number, number];
+    readonly rdkit_ecfp4_bitvec: (a: number) => [number, number, number, number];
+    readonly rdkit_ecfp4_detail_json: (a: number) => [number, number, number, number];
+    readonly rdkit_ecfp_config_bitvec: (a: number, b: number, c: number) => [number, number, number, number];
+    readonly rdkit_ecfp_config_detail_json: (a: number, b: number, c: number) => [number, number, number, number];
     readonly remove_hydrogens: (a: number) => number;
     readonly rgroup_decompose_json: (a: number, b: number, c: number, d: number) => [number, number, number, number];
     readonly ring_families_json: (a: number) => [number, number, number, number];

package/chematic_wasm.js

@@ -2970,7 +2970,50 @@ export function mmff94_charges_typed_json(mol) {
 }
 
 /**
- * Compute MMFF94 energy breakdown for current rule-based 3D geometry.
+ * Compute MMFF94 energy breakdown for EXPLICIT, caller-supplied 3D
+ * coordinates -- unlike `mmff94_energy_breakdown_json`, this reads the
+ * geometry the caller actually has (e.g. from `pdb_coords_json`,
+ * `generate_3d_coords_json`, `generate_3d_etkdg_coords_json`, or an
+ * externally computed conformer) instead of silently generating a fresh
+ * rule-based one, matching the Python binding's
+ * `mol.mmff94_energy_breakdown(coords)` contract (issue #90).
+ *
+ * `coords_json` -- JSON array of `[x,y,z]` arrays (Å), one per heavy atom,
+ * in the same atom order as `mol`.
+ *
+ * Returns JSON `{"bond":B,"angle":A,"stretch_bend":S,"torsion":T,"oop":O,
+ * "vdw":V,"electrostatic":E,"total":X}` at full `f64` round-trip precision
+ * (not rounded -- this API exists specifically for oracle comparison
+ * against the Python binding, where 4-decimal rounding would mask
+ * sub-1e-4 discrepancies), or `{"error":"<msg>"}` on malformed JSON, a
+ * non-finite coordinate, or a coordinate-count/atom-count mismatch. Never
+ * falls back to a generated conformer.
+ * @param {MolHandle} mol
+ * @param {string} coords_json
+ * @returns {string}
+ */
+export function mmff94_energy_breakdown_from_coords_json(mol, coords_json) {
+    let deferred2_0;
+    let deferred2_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ptr0 = passStringToWasm0(coords_json, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ret = wasm.mmff94_energy_breakdown_from_coords_json(mol.__wbg_ptr, ptr0, len0);
+        deferred2_0 = ret[0];
+        deferred2_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred2_0, deferred2_1, 1);
+    }
+}
+
+/**
+ * Computes energy on an internally generated conformer.
+ * `MolHandle` stores topology only; coordinates previously read from PDB/XYZ
+ * are not used by this function.
+ * Use [`mmff94_energy_breakdown_from_coords_json`] for explicit coordinates.
+ *
  * Returns JSON: {"bond":B,"angle":A,"torsion":T,"vdw":V,"elec":E,"total":X} or {"error":"..."}.
  * @param {MolHandle} mol
  * @returns {string}
@@ -3134,6 +3177,38 @@ export function mol_block_from_smiles(smiles) {
     }
 }
 
+/**
+ * Rejected wedge/hash stereocenters for a MOL V2000 block, as JSON.
+ *
+ * Companion to [`mol_from_sdf_block`]/[`mol_block_coords_json`] -- returns
+ * `[{"atom_idx":N,"reason":"..."}]`, empty unless a wedge/hash bond was
+ * present at some center and got rejected. See
+ * `crates/chematic-py/src/formats.rs`'s `from_mol_block_with_diagnostics`
+ * for the reason vocabulary (kept identical across bindings).
+ * @param {string} mol_block
+ * @returns {string}
+ */
+export function mol_block_stereo_diagnostics_json(mol_block) {
+    let deferred3_0;
+    let deferred3_1;
+    try {
+        const ptr0 = passStringToWasm0(mol_block, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ret = wasm.mol_block_stereo_diagnostics_json(ptr0, len0);
+        var ptr2 = ret[0];
+        var len2 = ret[1];
+        if (ret[3]) {
+            ptr2 = 0; len2 = 0;
+            throw takeFromExternrefTable0(ret[2]);
+        }
+        deferred3_0 = ptr2;
+        deferred3_1 = len2;
+        return getStringFromWasm0(ptr2, len2);
+    } finally {
+        wasm.__wbindgen_free(deferred3_0, deferred3_1, 1);
+    }
+}
+
 /**
  * Only the first molecular fragment in the document is returned.
  * Returns a JS error if the document cannot be parsed.
@@ -3186,7 +3261,10 @@ export function mol_from_moljson(json) {
 }
 
 /**
- * Parse a PDB file and return a `MolHandle` (topology only; coordinates are discarded).
+ * Parse a PDB file and return a `MolHandle` (topology only; coordinates are
+ * discarded -- use [`pdb_coords_json`] to recover them in the SAME atom
+ * order, and [`mmff94_energy_breakdown_from_coords_json`] to score them
+ * without chematic regenerating a fresh conformer).
  *
  * Uses CONECT records for connectivity if present; otherwise infers bonds from
  * atom distances (the same heuristic as the internal `pdb_to_molecule` function).
@@ -3262,6 +3340,33 @@ export function mol_next_atom_idx(mol) {
     return ret >>> 0;
 }
 
+/**
+ * Rejected wedge/hash stereocenters for a MOL V3000 block, as JSON. Same
+ * shape as [`mol_block_stereo_diagnostics_json`] but for V3000 input.
+ * @param {string} block
+ * @returns {string}
+ */
+export function mol_v3000_stereo_diagnostics_json(block) {
+    let deferred3_0;
+    let deferred3_1;
+    try {
+        const ptr0 = passStringToWasm0(block, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ret = wasm.mol_v3000_stereo_diagnostics_json(ptr0, len0);
+        var ptr2 = ret[0];
+        var len2 = ret[1];
+        if (ret[3]) {
+            ptr2 = 0; len2 = 0;
+            throw takeFromExternrefTable0(ret[2]);
+        }
+        deferred3_0 = ptr2;
+        deferred3_1 = len2;
+        return getStringFromWasm0(ptr2, len2);
+    } finally {
+        wasm.__wbindgen_free(deferred3_0, deferred3_1, 1);
+    }
+}
+
 /**
  * Return a new `MolHandle` with one atom appended.
  *
@@ -3656,6 +3761,34 @@ export function parse_smiles(s) {
     return MolHandle.__wrap(ret[0]);
 }
 
+/**
+ * Extract the atomic coordinates from a PDB block, in the SAME atom order
+ * `mol_from_pdb` returns topology for (both read the identical underlying
+ * parse via `parse_pdb_molecule_and_coords`, so atom-index correspondence
+ * between the two calls is structural, not just conventional -- issue #90).
+ *
+ * Returns JSON `[[x,y,z],...]` (full `f64` precision, not rounded -- for
+ * oracle comparison against the Python binding) or `{"error":"<msg>"}` --
+ * including when a coordinate field parsed to a non-finite value (see
+ * `coords_all_finite`'s doc comment), rather than emitting invalid JSON.
+ * @param {string} pdb
+ * @returns {string}
+ */
+export function pdb_coords_json(pdb) {
+    let deferred2_0;
+    let deferred2_1;
+    try {
+        const ptr0 = passStringToWasm0(pdb, wasm.__wbindgen_malloc, wasm.__wbindgen_realloc);
+        const len0 = WASM_VECTOR_LEN;
+        const ret = wasm.pdb_coords_json(ptr0, len0);
+        deferred2_0 = ret[0];
+        deferred2_1 = ret[1];
+        return getStringFromWasm0(ret[0], ret[1]);
+    } finally {
+        wasm.__wbindgen_free(deferred2_0, deferred2_1, 1);
+    }
+}
+
 /**
  * PEOE_VSA descriptors (14 bins) as a JSON array.
  * @param {MolHandle} mol
@@ -3800,6 +3933,120 @@ export function random_smiles_json(smiles, count, seed) {
     }
 }
 
+/**
+ * RDKit-bit-exact ECFP4 (radius=2, 2048 bits, `useChirality=false`, `useBondTypes=true`,
+ * RDKit's default atom invariant) as a bit-packed byte vector (256 bytes = 2048 bits).
+ *
+ * Bit-for-bit identical to
+ * `rdFingerprintGenerator.GetMorganGenerator(radius=2, fpSize=2048).GetFingerprint(mol)`
+ * for every input this preprocessing handles. **Not** the same bits as `ecfp4_bitvec`
+ * (that path uses chematic's own FNV-1a hash and is not RDKit-bit-compatible by
+ * design -- the two are never silently interchanged).
+ *
+ * Returns a JS error (its string carrying `RdkitMorganError`'s `Display` text, e.g.
+ * `"rdkit-exact ecfp4: aromaticity: ..."`) if RDKit-parity aromaticity preprocessing
+ * fails, never a silent fallback to `ecfp4_bitvec`'s Hückel-based engine -- the two
+ * engines are not bit-compatible, so a silent substitution would look successful
+ * while actually returning the wrong hash. See `docs/ecfp4_bitexact_api_rfc.md`.
+ * @param {MolHandle} mol
+ * @returns {Uint8Array}
+ */
+export function rdkit_ecfp4_bitvec(mol) {
+    _assertClass(mol, MolHandle);
+    const ret = wasm.rdkit_ecfp4_bitvec(mol.__wbg_ptr);
+    if (ret[3]) {
+        throw takeFromExternrefTable0(ret[2]);
+    }
+    var v1 = getArrayU8FromWasm0(ret[0], ret[1]).slice();
+    wasm.__wbindgen_free(ret[0], ret[1] * 1, 1);
+    return v1;
+}
+
+/**
+ * Same fingerprint as `rdkit_ecfp4_bitvec`, plus the raw (unfolded) data behind it, as
+ * JSON: `{"fingerprint":[u8,...],"sparseCounts":{"rawId":count,...},
+ * "rawBitInfo":{"rawId":[[atomIdx,radius],...],...},
+ * "foldedBitInfo":{"bit":[[atomIdx,radius],...],...}}`.
+ *
+ * Returns a JS error on the same preprocessing failures as `rdkit_ecfp4_bitvec`.
+ * @param {MolHandle} mol
+ * @returns {string}
+ */
+export function rdkit_ecfp4_detail_json(mol) {
+    let deferred2_0;
+    let deferred2_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.rdkit_ecfp4_detail_json(mol.__wbg_ptr);
+        var ptr1 = ret[0];
+        var len1 = ret[1];
+        if (ret[3]) {
+            ptr1 = 0; len1 = 0;
+            throw takeFromExternrefTable0(ret[2]);
+        }
+        deferred2_0 = ptr1;
+        deferred2_1 = len1;
+        return getStringFromWasm0(ptr1, len1);
+    } finally {
+        wasm.__wbindgen_free(deferred2_0, deferred2_1, 1);
+    }
+}
+
+/**
+ * RDKit-bit-exact Morgan/ECFP fingerprint at a caller-chosen radius/bit-width, as a
+ * bit-packed byte vector (`nbits / 8` bytes, LSB-first).
+ *
+ * `radius` must be 0, 1, 2 (`rdkit_ecfp4_bitvec`'s ECFP4), or 3. `nbits` must be one
+ * of 128, 256, 512, 1024, or 2048. Each of these 20 combinations is independently
+ * re-verified against a live RDKit oracle (not assumed to generalize from
+ * radius=2/2048 bits alone) -- see `validation/ecfp4_rdkit_stable_api_fixtures.json`.
+ * An unsupported value returns a JS error rather than being silently coerced to the
+ * nearest supported one.
+ * @param {MolHandle} mol
+ * @param {number} radius
+ * @param {number} nbits
+ * @returns {Uint8Array}
+ */
+export function rdkit_ecfp_config_bitvec(mol, radius, nbits) {
+    _assertClass(mol, MolHandle);
+    const ret = wasm.rdkit_ecfp_config_bitvec(mol.__wbg_ptr, radius, nbits);
+    if (ret[3]) {
+        throw takeFromExternrefTable0(ret[2]);
+    }
+    var v1 = getArrayU8FromWasm0(ret[0], ret[1]).slice();
+    wasm.__wbindgen_free(ret[0], ret[1] * 1, 1);
+    return v1;
+}
+
+/**
+ * Same fingerprint as `rdkit_ecfp_config_bitvec`, plus the raw (unfolded) data -- see
+ * `rdkit_ecfp4_detail_json` for the JSON shape (identical, generalized to this
+ * function's `radius`/`nbits`).
+ * @param {MolHandle} mol
+ * @param {number} radius
+ * @param {number} nbits
+ * @returns {string}
+ */
+export function rdkit_ecfp_config_detail_json(mol, radius, nbits) {
+    let deferred2_0;
+    let deferred2_1;
+    try {
+        _assertClass(mol, MolHandle);
+        const ret = wasm.rdkit_ecfp_config_detail_json(mol.__wbg_ptr, radius, nbits);
+        var ptr1 = ret[0];
+        var len1 = ret[1];
+        if (ret[3]) {
+            ptr1 = 0; len1 = 0;
+            throw takeFromExternrefTable0(ret[2]);
+        }
+        deferred2_0 = ptr1;
+        deferred2_1 = len1;
+        return getStringFromWasm0(ptr1, len1);
+    } finally {
+        wasm.__wbindgen_free(deferred2_0, deferred2_1, 1);
+    }
+}
+
 /**
  * Return a copy of the molecule with all explicit hydrogen atoms removed.
  * @param {MolHandle} mol
@@ -4013,11 +4260,15 @@ export function sdf_from_records_json(smiles_json, names_json, props_json) {
  *
  * Each record has the shape:
  * ```json
- * {"smiles":"CC(=O)O","name":"aspirin","properties":{"MW":"180.2","Activity":"high"}}
+ * {"smiles":"CC(=O)O","name":"aspirin","properties":{"MW":"180.2","Activity":"high"},"stereo_diagnostics":[]}
  * ```
  *
  * Invalid records are represented as `null`.  SD data fields are included in
- * `properties`; multi-line values are joined with `\n`.
+ * `properties`; multi-line values are joined with `\n`. `stereo_diagnostics`
+ * is a list of `{"atom_idx":N,"reason":"..."}` objects, one per rejected
+ * wedge/hash center (see [`mol_block_stereo_diagnostics_json`] for the
+ * reason vocabulary) -- empty unless a wedge/hash bond was present at some
+ * center and got rejected.
  * @param {string} sdf
  * @returns {string}
  */

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": "0.4.30",
+  "version": "0.7.0",
   "license": "MIT OR Apache-2.0",
   "repository": {
     "type": "git",