react-cheminfo 0.72.0 → 0.74.0

package/lib/structure/core/substructureMatch.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"substructureMatch.d.ts","sourceRoot":"","sources":["../../../src/structure/core/substructureMatch.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,EAAE,QAAQ,EAAc,MAAM,aAAa,CAAC;AAInD,6DAA6D;AAC7D,MAAM,WAAW,iBAAiB;IAChC,mEAAmE;IACnE,KAAK,EAAE,MAAM,EAAE,CAAC;IAChB,mEAAmE;IACnE,KAAK,EAAE,MAAM,EAAE,CAAC;CACjB;AAED;;;;;;;;;;;;;;;GAeG;AACH,wBAAgB,iBAAiB,CAC/B,QAAQ,EAAE,QAAQ,EAClB,KAAK,EAAE,MAAM,GACZ,iBAAiB,CAgCnB"}

package/lib/structure/core/substructureMatch.js

@@ -0,0 +1,73 @@
+/**
+ * Where a query fragment sits in a molecule, as the atoms and bonds to paint.
+ *
+ * **Not exported from `core/index.ts`**: it value-imports `openchemlib`, so a
+ * barrel carrying it would pull the whole library into every site that imports
+ * `react-cheminfo/core`. Only the lazily loaded depiction calls it.
+ */
+import { Molecule, SSSearcher } from 'openchemlib';
+import { isEmptyIdCode, splitIdCode } from "./editorValue.js";
+/**
+ * Find every match of a query in a molecule, merged into one set of atoms and
+ * bonds.
+ *
+ * Every match is painted, not only the first: a query for a phenyl ring that a
+ * molecule carries twice is shown twice. A bond is painted only when it is a
+ * bond of the query, so a ring closing between two matched atoms that the
+ * query leaves open stays unpainted. The query is read as a fragment whether
+ * or not it was drawn as one — a molecule not flagged as a fragment only ever
+ * matches itself, which is never what a substructure search asked.
+ * @param molecule - The molecule the depiction draws; its atom order is the
+ * one the indices refer to.
+ * @param query - The query as an openchemlib idCode, coordinates included or
+ * not.
+ * @returns The covered atoms and bonds, both empty when nothing matches.
+ */
+export function substructureMatch(molecule, query) {
+    if (isEmptyIdCode(query))
+        return { atoms: [], bonds: [] };
+    const fragment = Molecule.fromIDCode(splitIdCode(query).idCode);
+    fragment.setFragment(true);
+    const searcher = new SSSearcher();
+    searcher.setMol(fragment, molecule);
+    if (searcher.findFragmentInMolecule({ countMode: 'overlapping' }) === 0) {
+        return { atoms: [], bonds: [] };
+    }
+    const atomCovered = new Uint8Array(molecule.getAllAtoms());
+    const bondCovered = new Uint8Array(molecule.getAllBonds());
+    const fragmentBonds = fragment.getAllBonds();
+    for (const match of searcher.getMatchList()) {
+        for (const target of match) {
+            // An exclude group of the query maps onto nothing.
+            if (target >= 0)
+                atomCovered[target] = 1;
+        }
+        for (let bond = 0; bond < fragmentBonds; bond++) {
+            const first = match[fragment.getBondAtom(0, bond)] ?? -1;
+            const second = match[fragment.getBondAtom(1, bond)] ?? -1;
+            if (first < 0 || second < 0)
+                continue;
+            const target = molecule.getBond(first, second);
+            if (target >= 0)
+                bondCovered[target] = 1;
+        }
+    }
+    return {
+        atoms: coveredIndices(atomCovered),
+        bonds: coveredIndices(bondCovered),
+    };
+}
+/**
+ * The positions of a flag array that are set, in ascending order.
+ * @param flags - One flag per atom or bond.
+ * @returns The indices whose flag is set.
+ */
+function coveredIndices(flags) {
+    const indices = [];
+    for (let index = 0; index < flags.length; index++) {
+        if (flags[index] === 1)
+            indices.push(index);
+    }
+    return indices;
+}
+//# sourceMappingURL=substructureMatch.js.map

package/lib/structure/core/substructureMatch.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"substructureMatch.js","sourceRoot":"","sources":["../../../src/structure/core/substructureMatch.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,EAAE,QAAQ,EAAE,UAAU,EAAE,MAAM,aAAa,CAAC;AAEnD,OAAO,EAAE,aAAa,EAAE,WAAW,EAAE,MAAM,kBAAkB,CAAC;AAU9D;;;;;;;;;;;;;;;GAeG;AACH,MAAM,UAAU,iBAAiB,CAC/B,QAAkB,EAClB,KAAa;IAEb,IAAI,aAAa,CAAC,KAAK,CAAC;QAAE,OAAO,EAAE,KAAK,EAAE,EAAE,EAAE,KAAK,EAAE,EAAE,EAAE,CAAC;IAC1D,MAAM,QAAQ,GAAG,QAAQ,CAAC,UAAU,CAAC,WAAW,CAAC,KAAK,CAAC,CAAC,MAAM,CAAC,CAAC;IAChE,QAAQ,CAAC,WAAW,CAAC,IAAI,CAAC,CAAC;IAE3B,MAAM,QAAQ,GAAG,IAAI,UAAU,EAAE,CAAC;IAClC,QAAQ,CAAC,MAAM,CAAC,QAAQ,EAAE,QAAQ,CAAC,CAAC;IACpC,IAAI,QAAQ,CAAC,sBAAsB,CAAC,EAAE,SAAS,EAAE,aAAa,EAAE,CAAC,KAAK,CAAC,EAAE,CAAC;QACxE,OAAO,EAAE,KAAK,EAAE,EAAE,EAAE,KAAK,EAAE,EAAE,EAAE,CAAC;IAClC,CAAC;IAED,MAAM,WAAW,GAAG,IAAI,UAAU,CAAC,QAAQ,CAAC,WAAW,EAAE,CAAC,CAAC;IAC3D,MAAM,WAAW,GAAG,IAAI,UAAU,CAAC,QAAQ,CAAC,WAAW,EAAE,CAAC,CAAC;IAC3D,MAAM,aAAa,GAAG,QAAQ,CAAC,WAAW,EAAE,CAAC;IAC7C,KAAK,MAAM,KAAK,IAAI,QAAQ,CAAC,YAAY,EAAE,EAAE,CAAC;QAC5C,KAAK,MAAM,MAAM,IAAI,KAAK,EAAE,CAAC;YAC3B,mDAAmD;YACnD,IAAI,MAAM,IAAI,CAAC;gBAAE,WAAW,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC;QAC3C,CAAC;QACD,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,GAAG,aAAa,EAAE,IAAI,EAAE,EAAE,CAAC;YAChD,MAAM,KAAK,GAAG,KAAK,CAAC,QAAQ,CAAC,WAAW,CAAC,CAAC,EAAE,IAAI,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC;YACzD,MAAM,MAAM,GAAG,KAAK,CAAC,QAAQ,CAAC,WAAW,CAAC,CAAC,EAAE,IAAI,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC;YAC1D,IAAI,KAAK,GAAG,CAAC,IAAI,MAAM,GAAG,CAAC;gBAAE,SAAS;YACtC,MAAM,MAAM,GAAG,QAAQ,CAAC,OAAO,CAAC,KAAK,EAAE,MAAM,CAAC,CAAC;YAC/C,IAAI,MAAM,IAAI,CAAC;gBAAE,WAAW,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC;QAC3C,CAAC;IACH,CAAC;IAED,OAAO;QACL,KAAK,EAAE,cAAc,CAAC,WAAW,CAAC;QAClC,KAAK,EAAE,cAAc,CAAC,WAAW,CAAC;KACnC,CAAC;AACJ,CAAC;AAED;;;;GAIG;AACH,SAAS,cAAc,CAAC,KAAiB;IACvC,MAAM,OAAO,GAAa,EAAE,CAAC;IAC7B,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,KAAK,CAAC,MAAM,EAAE,KAAK,EAAE,EAAE,CAAC;QAClD,IAAI,KAAK,CAAC,KAAK,CAAC,KAAK,CAAC;YAAE,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;IAC9C,CAAC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}

package/lib/structure/ui/Structure.d.ts

@@ -120,6 +120,24 @@ export interface StructureProps {
      * @default '#ffd8a8'
      */
     bondHighlightColor?: string;
+    /**
+     * A query fragment, as an openchemlib idCode, whose every match is painted —
+     * atoms and bonds alike, so the hit reads as one shape. When set, it takes
+     * the place of `atomHighlight` and `bondHighlight`.
+     * @default undefined
+     */
+    substructure?: string;
+    /**
+     * The colour the `substructure` match is painted.
+     * @default '#ffd500'
+     */
+    substructureColor?: string;
+    /**
+     * How opaque the `substructure` match is painted, from 0 to 1. Light, so the
+     * bonds and the atom labels under it stay legible.
+     * @default 0.15
+     */
+    substructureOpacity?: number;
     /**
      * Called with the index of the atom that was clicked, counted from 0 as
      * openchemlib counts atoms.

package/lib/structure/ui/Structure.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"Structure.d.ts","sourceRoot":"","sources":["../../../src/structure/ui/Structure.tsx"],"names":[],"mappings":"AAAA;;;;;;;;GAQG;AAEH,OAAO,KAAK,EAAE,YAAY,EAAE,SAAS,EAAE,MAAM,OAAO,CAAC;AAGrD,OAAO,KAAK,EAAE,kBAAkB,EAAE,MAAM,uBAAuB,CAAC;AAUhE,sEAAsE;AACtE,MAAM,WAAW,eAAe;IAC9B;;;OAGG;IACH,KAAK,CAAC,EAAE,OAAO,CAAC;IAChB;;;OAGG;IACH,KAAK,CAAC,EAAE,OAAO,CAAC;IAChB;;;OAGG;IACH,OAAO,CAAC,EAAE,OAAO,CAAC;IAClB;;;OAGG;IACH,MAAM,CAAC,EAAE,OAAO,CAAC;IACjB;;;OAGG;IACH,OAAO,CAAC,EAAE,MAAM,CAAC;CAClB;AAED,oCAAoC;AACpC,MAAM,WAAW,cAAc;IAC7B;;;;OAIG;IACH,MAAM,CAAC,EAAE,MAAM,CAAC;IAChB;;;OAGG;IACH,WAAW,CAAC,EAAE,MAAM,CAAC;IACrB;;;OAGG;IACH,OAAO,CAAC,EAAE,MAAM,CAAC;IACjB;;;;OAIG;IACH,MAAM,CAAC,EAAE,MAAM,CAAC;IAChB;;;OAGG;IACH,KAAK,CAAC,EAAE,MAAM,CAAC;IACf;;;OAGG;IACH,MAAM,CAAC,EAAE,MAAM,CAAC;IAChB;;;OAGG;IACH,MAAM,CAAC,EAAE,eAAe,CAAC;IACzB;;;;;;OAMG;IACH,UAAU,CAAC,EAAE,WAAW,CAAC,MAAM,EAAE,MAAM,CAAC,CAAC;IACzC;;;;OAIG;IACH,kBAAkB,CAAC,EAAE,kBAAkB,CAAC;IACxC;;;OAGG;IACH,QAAQ,CAAC,EAAE,OAAO,CAAC;IACnB;;;OAGG;IACH,cAAc,CAAC,EAAE,MAAM,CAAC;IACxB;;;OAGG;IACH,aAAa,CAAC,EAAE,MAAM,EAAE,CAAC;IACzB;;;OAGG;IACH,kBAAkB,CAAC,EAAE,MAAM,CAAC;IAC5B;;;OAGG;IACH,aAAa,CAAC,EAAE,MAAM,EAAE,CAAC;IACzB;;;OAGG;IACH,kBAAkB,CAAC,EAAE,MAAM,CAAC;IAC5B;;;;;OAKG;IACH,YAAY,CAAC,EAAE,MAAM,CAAC;IACtB;;;OAGG;IACH,iBAAiB,CAAC,EAAE,MAAM,CAAC;IAC3B;;;;OAIG;IACH,mBAAmB,CAAC,EAAE,MAAM,CAAC;IAC7B;;;;OAIG;IACH,WAAW,CAAC,EAAE,CAAC,IAAI,EAAE,MAAM,KAAK,IAAI,CAAC;IACrC;;;OAGG;IACH,WAAW,CAAC,EAAE,CAAC,IAAI,EAAE,MAAM,KAAK,IAAI,CAAC;IACrC;;;;;OAKG;IACH,QAAQ,CAAC,EAAE,SAAS,CAAC;CACtB;AAED;;;;;;;;;;GAUG;AACH,wBAAgB,SAAS,CAAC,KAAK,EAAE,cAAc,GAAG,YAAY,CA+D7D"}

package/lib/structure/ui/Structure.js

@@ -18,11 +18,11 @@ const StructureSvg = lazy(async () => {
  * @returns The picture, or the placeholder.
  */
 export function Structure(props) {
-    const { idCode, coordinates, molfile, smiles, width = 200, height = 140, labels = {}, atomLabels, atomLabelPlacement = 'beside', autoCrop = true, autoCropMargin = 4, atomHighlight, atomHighlightColor = '#a5d8ff', bondHighlight, bondHighlightColor = '#ffd8a8', onAtomClick, onBondClick, fallback = '—', } = props;
+    const { idCode, coordinates, molfile, smiles, width = 200, height = 140, labels = {}, atomLabels, atomLabelPlacement = 'beside', autoCrop = true, autoCropMargin = 4, atomHighlight, atomHighlightColor = '#a5d8ff', bondHighlight, bondHighlightColor = '#ffd8a8', substructure, substructureColor = '#ffd500', substructureOpacity = 0.15, onAtomClick, onBondClick, fallback = '—', } = props;
     const source = structureSource({ idCode, coordinates, molfile, smiles });
     if (source.kind === 'empty') {
         return (_jsx(StructurePlaceholder, { width: width, height: height, children: fallback }));
     }
-    return (_jsx(Suspense, { fallback: _jsx(StructurePlaceholder, { width: width, height: height }), children: _jsx(StructureSvg, { source: source, width: width, height: height, autoCrop: autoCrop, autoCropMargin: autoCropMargin, atomHighlight: atomHighlight, atomHighlightColor: atomHighlightColor, bondHighlight: bondHighlight, bondHighlightColor: bondHighlightColor, showAtomNumber: labels.atoms ?? false, showBondNumber: labels.bonds ?? false, showMapping: labels.mapping ?? false, showCIPParity: labels.stereo ?? false, label: labels.caption, atomLabels: atomLabels, atomLabelPlacement: atomLabelPlacement, onAtomClick: onAtomClick, onBondClick: onBondClick, fallback: fallback }) }));
+    return (_jsx(Suspense, { fallback: _jsx(StructurePlaceholder, { width: width, height: height }), children: _jsx(StructureSvg, { source: source, width: width, height: height, autoCrop: autoCrop, autoCropMargin: autoCropMargin, atomHighlight: atomHighlight, atomHighlightColor: atomHighlightColor, bondHighlight: bondHighlight, bondHighlightColor: bondHighlightColor, substructure: substructure, substructureColor: substructureColor, substructureOpacity: substructureOpacity, showAtomNumber: labels.atoms ?? false, showBondNumber: labels.bonds ?? false, showMapping: labels.mapping ?? false, showCIPParity: labels.stereo ?? false, label: labels.caption, atomLabels: atomLabels, atomLabelPlacement: atomLabelPlacement, onAtomClick: onAtomClick, onBondClick: onBondClick, fallback: fallback }) }));
 }
 //# sourceMappingURL=Structure.js.map

package/lib/structure/ui/Structure.js.map

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package/lib/structure/ui/StructureSearchDialog.d.ts

@@ -0,0 +1,55 @@
+/**
+ * The dialog a structure search is drawn in, shared by every site that
+ * filters a collection by structure.
+ *
+ * This file stays free of `openchemlib`: the editor loads it behind its own
+ * `React.lazy`, and an example is read only once it is clicked.
+ */
+import type { ReactElement, ReactNode } from 'react';
+import type { StructureSearchExample, StructureSearchMode, StructureSearchQuery } from '../core/structureSearch.ts';
+/** What {@link StructureSearchDialog} needs. */
+export interface StructureSearchDialogProps {
+    /** Whether the dialog is on screen. */
+    isOpen: boolean;
+    /** The question the dialog opens on; its drawing is loaded into the canvas. */
+    value: StructureSearchQuery;
+    /**
+     * Called when the dialog closes — by Apply, by Escape or by its × alike —
+     * with what it then holds, so no drawing is lost to a stray Escape. The
+     * idCode is empty when the canvas was cleared.
+     */
+    onClose: (query: StructureSearchQuery) => void;
+    /**
+     * The modes offered, in order.
+     * @default STRUCTURE_SEARCH_MODES
+     */
+    modes?: readonly StructureSearchMode[];
+    /**
+     * The fragments offered under the canvas.
+     * @default benzene, pyridine, amide, sulfonamide and trifluoromethyl
+     */
+    examples?: readonly StructureSearchExample[];
+    /**
+     * More controls beside the similarity threshold, such as the fingerprint a
+     * site compares.
+     * @default undefined
+     */
+    similarityControls?: ReactNode;
+    /**
+     * Whether the dialog is rendered through a portal on `document.body`.
+     * @default true
+     */
+    usePortal?: boolean;
+}
+/**
+ * Draw a structure and say how it is matched: contained, similar, or the same
+ * compound with or without its stereochemistry and tautomerism.
+ *
+ * What is drawn stays a draft until the dialog closes, and the canvas is never
+ * reloaded under the pen: only opening the dialog and clicking an example put
+ * a structure in it.
+ * @param props - See {@link StructureSearchDialogProps}.
+ * @returns The dialog.
+ */
+export declare function StructureSearchDialog(props: StructureSearchDialogProps): ReactElement;
+//# sourceMappingURL=StructureSearchDialog.d.ts.map

package/lib/structure/ui/StructureSearchDialog.d.ts.map

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package/lib/structure/ui/StructureSearchDialog.js

@@ -0,0 +1,77 @@
+import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
+/**
+ * The dialog a structure search is drawn in, shared by every site that
+ * filters a collection by structure.
+ *
+ * This file stays free of `openchemlib`: the editor loads it behind its own
+ * `React.lazy`, and an example is read only once it is clicked.
+ */
+import { Button, Dialog, DialogBody, DialogFooter, HTMLSelect, } from '@blueprintjs/core';
+import { useState } from 'react';
+import { formatPercent } from "../../format/core/numbers.js";
+import { useChromeT } from "../../i18n/ui/useT.js";
+import { isEmptyIdCode } from "../core/editorValue.js";
+import { STRUCTURE_SEARCH_MODES, similarityThresholds, } from "../core/structureSearch.js";
+import { StructureEditor } from "./StructureEditor.js";
+import { useStructureDraft } from "./useStructureDraft.js";
+import { useStructureSearchModes } from "./useStructureSearchModes.js";
+const DEFAULT_EXAMPLES = [
+    { key: 'structure.search.exampleBenzene', smiles: 'c1ccccc1' },
+    { key: 'structure.search.examplePyridine', smiles: 'c1ccncc1' },
+    { key: 'structure.search.exampleAmide', smiles: 'CC(=O)N' },
+    { key: 'structure.search.exampleSulfonamide', smiles: 'S(=O)(=O)N' },
+    { key: 'structure.search.exampleTrifluoromethyl', smiles: 'FC(F)F' },
+];
+/**
+ * Draw a structure and say how it is matched: contained, similar, or the same
+ * compound with or without its stereochemistry and tautomerism.
+ *
+ * What is drawn stays a draft until the dialog closes, and the canvas is never
+ * reloaded under the pen: only opening the dialog and clicking an example put
+ * a structure in it.
+ * @param props - See {@link StructureSearchDialogProps}.
+ * @returns The dialog.
+ */
+export function StructureSearchDialog(props) {
+    const { isOpen, value, onClose, modes = STRUCTURE_SEARCH_MODES, examples, similarityControls, usePortal = true, } = props;
+    const t = useChromeT();
+    const modeLabels = useStructureSearchModes(modes);
+    const draft = useStructureDraft(value.idCode);
+    const [mode, setMode] = useState(value.mode);
+    const [threshold, setThreshold] = useState(value.threshold);
+    // An example is read by a lazily loaded module: until it is in the canvas,
+    // Apply would hand back the drawing it replaces.
+    const [loading, setLoading] = useState(false);
+    const offered = examples ??
+        DEFAULT_EXAMPLES.map((example) => ({
+            label: t(example.key),
+            smiles: example.smiles,
+        }));
+    function close() {
+        const idCode = isEmptyIdCode(draft.value) ? '' : draft.value;
+        onClose({ idCode, mode, threshold });
+    }
+    async function loadExample(smiles) {
+        setLoading(true);
+        try {
+            const { fragmentIdCode } = await import("../core/fragmentIdCode.js");
+            const idCode = fragmentIdCode(smiles);
+            if (idCode !== '')
+                draft.load(idCode);
+        }
+        finally {
+            setLoading(false);
+        }
+    }
+    return (_jsxs(Dialog, { isOpen: isOpen, onOpening: () => {
+            draft.load(value.idCode);
+            setMode(modes.includes(value.mode) ? value.mode : (modes[0] ?? mode));
+            setThreshold(value.threshold);
+        }, onClose: close, usePortal: usePortal, title: t('structure.search.title'), className: "structure-search", children: [_jsxs(DialogBody, { children: [_jsx("div", { className: "structure-search__row", children: modeLabels.map((option) => (_jsx(Button, { size: "small", active: mode === option.mode, intent: mode === option.mode ? 'primary' : 'none', text: option.label, title: option.help, onClick: () => setMode(option.mode) }, option.mode))) }), mode === 'similarity' && (_jsxs("div", { className: "structure-search__row", children: [_jsx("span", { className: "structure-search__label", children: t('structure.search.similarityLabel') }), _jsx(HTMLSelect, { minimal: true, value: threshold, "aria-label": t('structure.search.threshold'), title: t('structure.search.thresholdHelp'), options: similarityThresholds(threshold).map((option) => ({
+                                    value: option,
+                                    label: t('structure.search.thresholdOption', {
+                                        percent: formatPercent(option, 0),
+                                    }),
+                                })), onChange: (event) => setThreshold(Number(event.currentTarget.value)) }), similarityControls] })), _jsx(StructureEditor, { fragment: true, value: draft.value, revision: draft.revision, onChange: (change) => draft.update(change.idCode) }), _jsxs("div", { className: "structure-search__row structure-search__examples", children: [_jsx("span", { className: "structure-search__label", children: t('structure.search.examples') }), offered.map((example) => (_jsx(Button, { variant: "minimal", size: "small", text: example.label, title: example.help, onClick: () => void loadExample(example.smiles) }, example.label)))] })] }), _jsx(DialogFooter, { actions: _jsx(Button, { intent: "primary", icon: "search", text: t('structure.search.apply'), loading: loading, onClick: close }) })] }));
+}
+//# sourceMappingURL=StructureSearchDialog.js.map

package/lib/structure/ui/StructureSearchDialog.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"StructureSearchDialog.js","sourceRoot":"","sources":["../../../src/structure/ui/StructureSearchDialog.tsx"],"names":[],"mappings":";AAAA;;;;;;GAMG;AAEH,OAAO,EACL,MAAM,EACN,MAAM,EACN,UAAU,EACV,YAAY,EACZ,UAAU,GACX,MAAM,mBAAmB,CAAC;AAE3B,OAAO,EAAE,QAAQ,EAAE,MAAM,OAAO,CAAC;AAEjC,OAAO,EAAE,aAAa,EAAE,MAAM,8BAA8B,CAAC;AAE7D,OAAO,EAAE,UAAU,EAAE,MAAM,uBAAuB,CAAC;AACnD,OAAO,EAAE,aAAa,EAAE,MAAM,wBAAwB,CAAC;AAMvD,OAAO,EACL,sBAAsB,EACtB,oBAAoB,GACrB,MAAM,4BAA4B,CAAC;AAEpC,OAAO,EAAE,eAAe,EAAE,MAAM,sBAAuB,CAAC;AACxD,OAAO,EAAE,iBAAiB,EAAE,MAAM,wBAAwB,CAAC;AAC3D,OAAO,EAAE,uBAAuB,EAAE,MAAM,8BAA8B,CAAC;AAqCvE,MAAM,gBAAgB,GAAsD;IAC1E,EAAE,GAAG,EAAE,iCAAiC,EAAE,MAAM,EAAE,UAAU,EAAE;IAC9D,EAAE,GAAG,EAAE,kCAAkC,EAAE,MAAM,EAAE,UAAU,EAAE;IAC/D,EAAE,GAAG,EAAE,+BAA+B,EAAE,MAAM,EAAE,SAAS,EAAE;IAC3D,EAAE,GAAG,EAAE,qCAAqC,EAAE,MAAM,EAAE,YAAY,EAAE;IACpE,EAAE,GAAG,EAAE,yCAAyC,EAAE,MAAM,EAAE,QAAQ,EAAE;CACrE,CAAC;AAEF;;;;;;;;;GASG;AACH,MAAM,UAAU,qBAAqB,CACnC,KAAiC;IAEjC,MAAM,EACJ,MAAM,EACN,KAAK,EACL,OAAO,EACP,KAAK,GAAG,sBAAsB,EAC9B,QAAQ,EACR,kBAAkB,EAClB,SAAS,GAAG,IAAI,GACjB,GAAG,KAAK,CAAC;IACV,MAAM,CAAC,GAAG,UAAU,EAAE,CAAC;IACvB,MAAM,UAAU,GAAG,uBAAuB,CAAC,KAAK,CAAC,CAAC;IAClD,MAAM,KAAK,GAAG,iBAAiB,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC;IAC9C,MAAM,CAAC,IAAI,EAAE,OAAO,CAAC,GAAG,QAAQ,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;IAC7C,MAAM,CAAC,SAAS,EAAE,YAAY,CAAC,GAAG,QAAQ,CAAC,KAAK,CAAC,SAAS,CAAC,CAAC;IAC5D,2EAA2E;IAC3E,iDAAiD;IACjD,MAAM,CAAC,OAAO,EAAE,UAAU,CAAC,GAAG,QAAQ,CAAC,KAAK,CAAC,CAAC;IAC9C,MAAM,OAAO,GACX,QAAQ;QACR,gBAAgB,CAAC,GAAG,CAAC,CAAC,OAAO,EAAE,EAAE,CAAC,CAAC;YACjC,KAAK,EAAE,CAAC,CAAC,OAAO,CAAC,GAAG,CAAC;YACrB,MAAM,EAAE,OAAO,CAAC,MAAM;SACvB,CAAC,CAAC,CAAC;IAEN,SAAS,KAAK;QACZ,MAAM,MAAM,GAAG,aAAa,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,KAAK,CAAC,KAAK,CAAC;QAC7D,OAAO,CAAC,EAAE,MAAM,EAAE,IAAI,EAAE,SAAS,EAAE,CAAC,CAAC;IACvC,CAAC;IAED,KAAK,UAAU,WAAW,CAAC,MAAc;QACvC,UAAU,CAAC,IAAI,CAAC,CAAC;QACjB,IAAI,CAAC;YACH,MAAM,EAAE,cAAc,EAAE,GAAG,MAAM,MAAM,CAAC,2BAA2B,CAAC,CAAC;YACrE,MAAM,MAAM,GAAG,cAAc,CAAC,MAAM,CAAC,CAAC;YACtC,IAAI,MAAM,KAAK,EAAE;gBAAE,KAAK,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;QACxC,CAAC;gBAAS,CAAC;YACT,UAAU,CAAC,KAAK,CAAC,CAAC;QACpB,CAAC;IACH,CAAC;IAED,OAAO,CACL,MAAC,MAAM,IACL,MAAM,EAAE,MAAM,EACd,SAAS,EAAE,GAAG,EAAE;YACd,KAAK,CAAC,IAAI,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC;YACzB,OAAO,CAAC,KAAK,CAAC,QAAQ,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC,IAAI,IAAI,CAAC,CAAC,CAAC;YACtE,YAAY,CAAC,KAAK,CAAC,SAAS,CAAC,CAAC;QAChC,CAAC,EACD,OAAO,EAAE,KAAK,EACd,SAAS,EAAE,SAAS,EACpB,KAAK,EAAE,CAAC,CAAC,wBAAwB,CAAC,EAClC,SAAS,EAAC,kBAAkB,aAE5B,MAAC,UAAU,eACT,cAAK,SAAS,EAAC,uBAAuB,YACnC,UAAU,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE,CAAC,CAC1B,KAAC,MAAM,IAEL,IAAI,EAAC,OAAO,EACZ,MAAM,EAAE,IAAI,KAAK,MAAM,CAAC,IAAI,EAC5B,MAAM,EAAE,IAAI,KAAK,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,SAAS,CAAC,CAAC,CAAC,MAAM,EACjD,IAAI,EAAE,MAAM,CAAC,KAAK,EAClB,KAAK,EAAE,MAAM,CAAC,IAAI,EAClB,OAAO,EAAE,GAAG,EAAE,CAAC,OAAO,CAAC,MAAM,CAAC,IAAI,CAAC,IAN9B,MAAM,CAAC,IAAI,CAOhB,CACH,CAAC,GACE,EACL,IAAI,KAAK,YAAY,IAAI,CACxB,eAAK,SAAS,EAAC,uBAAuB,aACpC,eAAM,SAAS,EAAC,yBAAyB,YACtC,CAAC,CAAC,kCAAkC,CAAC,GACjC,EACP,KAAC,UAAU,IACT,OAAO,QACP,KAAK,EAAE,SAAS,gBACJ,CAAC,CAAC,4BAA4B,CAAC,EAC3C,KAAK,EAAE,CAAC,CAAC,gCAAgC,CAAC,EAC1C,OAAO,EAAE,oBAAoB,CAAC,SAAS,CAAC,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE,CAAC,CAAC;oCACxD,KAAK,EAAE,MAAM;oCACb,KAAK,EAAE,CAAC,CAAC,kCAAkC,EAAE;wCAC3C,OAAO,EAAE,aAAa,CAAC,MAAM,EAAE,CAAC,CAAC;qCAClC,CAAC;iCACH,CAAC,CAAC,EACH,QAAQ,EAAE,CAAC,KAAK,EAAE,EAAE,CAClB,YAAY,CAAC,MAAM,CAAC,KAAK,CAAC,aAAa,CAAC,KAAK,CAAC,CAAC,GAEjD,EACD,kBAAkB,IACf,CACP,EACD,KAAC,eAAe,IACd,QAAQ,QACR,KAAK,EAAE,KAAK,CAAC,KAAK,EAClB,QAAQ,EAAE,KAAK,CAAC,QAAQ,EACxB,QAAQ,EAAE,CAAC,MAAM,EAAE,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC,MAAM,CAAC,MAAM,CAAC,GACjD,EACF,eAAK,SAAS,EAAC,kDAAkD,aAC/D,eAAM,SAAS,EAAC,yBAAyB,YACtC,CAAC,CAAC,2BAA2B,CAAC,GAC1B,EACN,OAAO,CAAC,GAAG,CAAC,CAAC,OAAO,EAAE,EAAE,CAAC,CACxB,KAAC,MAAM,IAEL,OAAO,EAAC,SAAS,EACjB,IAAI,EAAC,OAAO,EACZ,IAAI,EAAE,OAAO,CAAC,KAAK,EACnB,KAAK,EAAE,OAAO,CAAC,IAAI,EACnB,OAAO,EAAE,GAAG,EAAE,CAAC,KAAK,WAAW,CAAC,OAAO,CAAC,MAAM,CAAC,IAL1C,OAAO,CAAC,KAAK,CAMlB,CACH,CAAC,IACE,IACK,EACb,KAAC,YAAY,IACX,OAAO,EACL,KAAC,MAAM,IACL,MAAM,EAAC,SAAS,EAChB,IAAI,EAAC,QAAQ,EACb,IAAI,EAAE,CAAC,CAAC,wBAAwB,CAAC,EACjC,OAAO,EAAE,OAAO,EAChB,OAAO,EAAE,KAAK,GACd,GAEJ,IACK,CACV,CAAC;AACJ,CAAC"}

package/lib/structure/ui/StructureSvg.d.ts

@@ -36,6 +36,15 @@ interface StructureSvgProps {
     bondHighlight?: number[];
     /** The colour the highlighted bonds are painted. */
     bondHighlightColor: string;
+    /**
+     * A query idCode whose matches are painted in place of the highlights.
+     * @default undefined
+     */
+    substructure?: string;
+    /** The colour the substructure match is painted. */
+    substructureColor: string;
+    /** How opaque the substructure match is painted, from 0 to 1. */
+    substructureOpacity: number;
     /** Write the index of every atom next to it. */
     showAtomNumber: boolean;
     /** Write the index of every bond next to it. */

package/lib/structure/ui/StructureSvg.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"StructureSvg.d.ts","sourceRoot":"","sources":["../../../src/structure/ui/StructureSvg.tsx"],"names":[],"mappings":"AAAA;;;;;;;;GAQG;AAGH,OAAO,KAAK,EAAE,YAAY,EAAE,SAAS,EAAE,MAAM,OAAO,CAAC;AAIrD,OAAO,KAAK,EAAE,kBAAkB,EAAE,MAAM,uBAAuB,CAAC;AAGhE,OAAO,KAAK,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAIlE,qCAAqC;AACrC,UAAU,iBAAiB;IACzB,4DAA4D;IAC5D,MAAM,EAAE,eAAe,CAAC;IACxB,uCAAuC;IACvC,KAAK,EAAE,MAAM,CAAC;IACd,wCAAwC;IACxC,MAAM,EAAE,MAAM,CAAC;IACf,0EAA0E;IAC1E,QAAQ,EAAE,OAAO,CAAC;IAClB,2EAA2E;IAC3E,cAAc,EAAE,MAAM,CAAC;IACvB;;;OAGG;IACH,aAAa,CAAC,EAAE,MAAM,EAAE,CAAC;IACzB,oDAAoD;IACpD,kBAAkB,EAAE,MAAM,CAAC;IAC3B;;;OAGG;IACH,aAAa,CAAC,EAAE,MAAM,EAAE,CAAC;IACzB,oDAAoD;IACpD,kBAAkB,EAAE,MAAM,CAAC;IAC3B,gDAAgD;IAChD,cAAc,EAAE,OAAO,CAAC;IACxB,gDAAgD;IAChD,cAAc,EAAE,OAAO,CAAC;IACxB,8DAA8D;IAC9D,WAAW,EAAE,OAAO,CAAC;IACrB,oEAAoE;IACpE,aAAa,EAAE,OAAO,CAAC;IACvB;;;OAGG;IACH,KAAK,CAAC,EAAE,MAAM,CAAC;IACf;;;OAGG;IACH,UAAU,CAAC,EAAE,WAAW,CAAC,MAAM,EAAE,MAAM,CAAC,CAAC;IACzC,yCAAyC;IACzC,kBAAkB,EAAE,kBAAkB,CAAC;IACvC;;;OAGG;IACH,WAAW,CAAC,EAAE,CAAC,IAAI,EAAE,MAAM,KAAK,IAAI,CAAC;IACrC;;;OAGG;IACH,WAAW,CAAC,EAAE,CAAC,IAAI,EAAE,MAAM,KAAK,IAAI,CAAC;IACrC,yEAAyE;IACzE,QAAQ,EAAE,SAAS,CAAC;CACrB;AAED;;;;GAIG;AACH,wBAAgB,YAAY,CAAC,KAAK,EAAE,iBAAiB,GAAG,YAAY,CAoDnE"}
+{"version":3,"file":"StructureSvg.d.ts","sourceRoot":"","sources":["../../../src/structure/ui/StructureSvg.tsx"],"names":[],"mappings":"AAAA;;;;;;;;GAQG;AAGH,OAAO,KAAK,EAAE,YAAY,EAAE,SAAS,EAAE,MAAM,OAAO,CAAC;AAIrD,OAAO,KAAK,EAAE,kBAAkB,EAAE,MAAM,uBAAuB,CAAC;AAGhE,OAAO,KAAK,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAKlE,qCAAqC;AACrC,UAAU,iBAAiB;IACzB,4DAA4D;IAC5D,MAAM,EAAE,eAAe,CAAC;IACxB,uCAAuC;IACvC,KAAK,EAAE,MAAM,CAAC;IACd,wCAAwC;IACxC,MAAM,EAAE,MAAM,CAAC;IACf,0EAA0E;IAC1E,QAAQ,EAAE,OAAO,CAAC;IAClB,2EAA2E;IAC3E,cAAc,EAAE,MAAM,CAAC;IACvB;;;OAGG;IACH,aAAa,CAAC,EAAE,MAAM,EAAE,CAAC;IACzB,oDAAoD;IACpD,kBAAkB,EAAE,MAAM,CAAC;IAC3B;;;OAGG;IACH,aAAa,CAAC,EAAE,MAAM,EAAE,CAAC;IACzB,oDAAoD;IACpD,kBAAkB,EAAE,MAAM,CAAC;IAC3B;;;OAGG;IACH,YAAY,CAAC,EAAE,MAAM,CAAC;IACtB,oDAAoD;IACpD,iBAAiB,EAAE,MAAM,CAAC;IAC1B,iEAAiE;IACjE,mBAAmB,EAAE,MAAM,CAAC;IAC5B,gDAAgD;IAChD,cAAc,EAAE,OAAO,CAAC;IACxB,gDAAgD;IAChD,cAAc,EAAE,OAAO,CAAC;IACxB,8DAA8D;IAC9D,WAAW,EAAE,OAAO,CAAC;IACrB,oEAAoE;IACpE,aAAa,EAAE,OAAO,CAAC;IACvB;;;OAGG;IACH,KAAK,CAAC,EAAE,MAAM,CAAC;IACf;;;OAGG;IACH,UAAU,CAAC,EAAE,WAAW,CAAC,MAAM,EAAE,MAAM,CAAC,CAAC;IACzC,yCAAyC;IACzC,kBAAkB,EAAE,kBAAkB,CAAC;IACvC;;;OAGG;IACH,WAAW,CAAC,EAAE,CAAC,IAAI,EAAE,MAAM,KAAK,IAAI,CAAC;IACrC;;;OAGG;IACH,WAAW,CAAC,EAAE,CAAC,IAAI,EAAE,MAAM,KAAK,IAAI,CAAC;IACrC,yEAAyE;IACzE,QAAQ,EAAE,SAAS,CAAC;CACrB;AAED;;;;GAIG;AACH,wBAAgB,YAAY,CAAC,KAAK,EAAE,iBAAiB,GAAG,YAAY,CA6EnE"}

package/lib/structure/ui/StructureSvg.js

@@ -3,6 +3,7 @@ import { useMemo } from 'react';
 import { SvgRenderer } from 'react-ocl';
 import { applyAtomLabels } from "../core/atomLabels.js";
 import { sourceMolecule } from "../core/sourceMolecule.js";
+import { substructureMatch } from "../core/substructureMatch.js";
 import { StructurePlaceholder } from "./StructurePlaceholder.js";
 /**
  * Read the notation and draw the picture.
@@ -10,16 +11,20 @@ import { StructurePlaceholder } from "./StructurePlaceholder.js";
  * @returns The svg, or the placeholder when the notation cannot be read.
  */
 export function StructureSvg(props) {
-    const { source, fallback, atomLabels, atomLabelPlacement, onAtomClick, onBondClick, showCIPParity, ...rest } = props;
+    const { source, fallback, atomLabels, atomLabelPlacement, onAtomClick, onBondClick, showCIPParity, atomHighlight, atomHighlightColor, bondHighlight, bondHighlightColor, substructure, substructureColor, substructureOpacity, ...rest } = props;
     const { kind, value, coordinates } = source;
     // A map a caller builds during render is a new object every time; its
     // content is what decides whether the molecule has to be read again.
     const labelsKey = atomLabels === undefined ? '' : JSON.stringify([...atomLabels]);
     const drawing = useMemo(() => readDrawing(kind, value, coordinates, labelsKey, atomLabelPlacement), [kind, value, coordinates, labelsKey, atomLabelPlacement]);
+    // Matched on the very molecule drawn, so the indices are the drawn atoms.
+    const match = useMemo(() => drawing === null || substructure === undefined
+        ? null
+        : substructureMatch(drawing.molecule, substructure), [drawing, substructure]);
     if (drawing === null) {
         return (_jsx(StructurePlaceholder, { width: rest.width, height: rest.height, children: fallback }));
     }
-    return (_jsx(SvgRenderer, { ...rest, molecule: drawing.molecule, noCarbonLabelWithCustomLabel: drawing.labelled, suppressCIPParity: !showCIPParity, onAtomClick: onAtomClick === undefined
+    return (_jsx(SvgRenderer, { ...rest, atomHighlight: match === null ? atomHighlight : match.atoms, atomHighlightColor: match === null ? atomHighlightColor : substructureColor, bondHighlight: match === null ? bondHighlight : match.bonds, bondHighlightColor: match === null ? bondHighlightColor : substructureColor, atomHighlightOpacity: match === null ? undefined : substructureOpacity, bondHighlightOpacity: match === null ? undefined : substructureOpacity, molecule: drawing.molecule, noCarbonLabelWithCustomLabel: drawing.labelled, suppressCIPParity: !showCIPParity, onAtomClick: onAtomClick === undefined
             ? undefined
             : (atom) => {
                 onAtomClick(atom);

package/lib/structure/ui/StructureSvg.js.map

@@ -1 +1 @@
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+{"version":3,"file":"StructureSvg.js","sourceRoot":"","sources":["../../../src/structure/ui/StructureSvg.tsx"],"names":[],"mappings":";AAYA,OAAO,EAAE,OAAO,EAAE,MAAM,OAAO,CAAC;AAChC,OAAO,EAAE,WAAW,EAAE,MAAM,WAAW,CAAC;AAGxC,OAAO,EAAE,eAAe,EAAE,MAAM,uBAAuB,CAAC;AACxD,OAAO,EAAE,cAAc,EAAE,MAAM,2BAA2B,CAAC;AAE3D,OAAO,EAAE,iBAAiB,EAAE,MAAM,8BAA8B,CAAC;AAEjE,OAAO,EAAE,oBAAoB,EAAE,MAAM,2BAA4B,CAAC;AAuElE;;;;GAIG;AACH,MAAM,UAAU,YAAY,CAAC,KAAwB;IACnD,MAAM,EACJ,MAAM,EACN,QAAQ,EACR,UAAU,EACV,kBAAkB,EAClB,WAAW,EACX,WAAW,EACX,aAAa,EACb,aAAa,EACb,kBAAkB,EAClB,aAAa,EACb,kBAAkB,EAClB,YAAY,EACZ,iBAAiB,EACjB,mBAAmB,EACnB,GAAG,IAAI,EACR,GAAG,KAAK,CAAC;IACV,MAAM,EAAE,IAAI,EAAE,KAAK,EAAE,WAAW,EAAE,GAAG,MAAM,CAAC;IAC5C,sEAAsE;IACtE,qEAAqE;IACrE,MAAM,SAAS,GACb,UAAU,KAAK,SAAS,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,IAAI,CAAC,SAAS,CAAC,CAAC,GAAG,UAAU,CAAC,CAAC,CAAC;IAElE,MAAM,OAAO,GAAG,OAAO,CACrB,GAAG,EAAE,CAAC,WAAW,CAAC,IAAI,EAAE,KAAK,EAAE,WAAW,EAAE,SAAS,EAAE,kBAAkB,CAAC,EAC1E,CAAC,IAAI,EAAE,KAAK,EAAE,WAAW,EAAE,SAAS,EAAE,kBAAkB,CAAC,CAC1D,CAAC;IACF,0EAA0E;IAC1E,MAAM,KAAK,GAAG,OAAO,CACnB,GAAG,EAAE,CACH,OAAO,KAAK,IAAI,IAAI,YAAY,KAAK,SAAS;QAC5C,CAAC,CAAC,IAAI;QACN,CAAC,CAAC,iBAAiB,CAAC,OAAO,CAAC,QAAQ,EAAE,YAAY,CAAC,EACvD,CAAC,OAAO,EAAE,YAAY,CAAC,CACxB,CAAC;IAEF,IAAI,OAAO,KAAK,IAAI,EAAE,CAAC;QACrB,OAAO,CACL,KAAC,oBAAoB,IAAC,KAAK,EAAE,IAAI,CAAC,KAAK,EAAE,MAAM,EAAE,IAAI,CAAC,MAAM,YACzD,QAAQ,GACY,CACxB,CAAC;IACJ,CAAC;IAED,OAAO,CACL,KAAC,WAAW,OACN,IAAI,EACR,aAAa,EAAE,KAAK,KAAK,IAAI,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,KAAK,CAAC,KAAK,EAC3D,kBAAkB,EAChB,KAAK,KAAK,IAAI,CAAC,CAAC,CAAC,kBAAkB,CAAC,CAAC,CAAC,iBAAiB,EAEzD,aAAa,EAAE,KAAK,KAAK,IAAI,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,KAAK,CAAC,KAAK,EAC3D,kBAAkB,EAChB,KAAK,KAAK,IAAI,CAAC,CAAC,CAAC,kBAAkB,CAAC,CAAC,CAAC,iBAAiB,EAEzD,oBAAoB,EAAE,KAAK,KAAK,IAAI,CAAC,CAAC,CAAC,SAAS,CAAC,CAAC,CAAC,mBAAmB,EACtE,oBAAoB,EAAE,KAAK,KAAK,IAAI,CAAC,CAAC,CAAC,SAAS,CAAC,CAAC,CAAC,mBAAmB,EACtE,QAAQ,EAAE,OAAO,CAAC,QAAQ,EAC1B,4BAA4B,EAAE,OAAO,CAAC,QAAQ,EAC9C,iBAAiB,EAAE,CAAC,aAAa,EACjC,WAAW,EACT,WAAW,KAAK,SAAS;YACvB,CAAC,CAAC,SAAS;YACX,CAAC,CAAC,CAAC,IAAI,EAAE,EAAE;gBACP,WAAW,CAAC,IAAI,CAAC,CAAC;YACpB,CAAC,EAEP,WAAW,EACT,WAAW,KAAK,SAAS;YACvB,CAAC,CAAC,SAAS;YACX,CAAC,CAAC,CAAC,IAAI,EAAE,EAAE;gBACP,WAAW,CAAC,IAAI,CAAC,CAAC;YACpB,CAAC,GAEP,CACH,CAAC;AACJ,CAAC;AAQD;;;;;;;;;GASG;AACH,SAAS,WAAW,CAClB,IAA6B,EAC7B,KAAa,EACb,WAA+B,EAC/B,SAAiB,EACjB,SAA6B;IAE7B,IAAI,QAAkB,CAAC;IACvB,IAAI,CAAC;QACH,QAAQ,GAAG,cAAc,CAAC,EAAE,IAAI,EAAE,KAAK,EAAE,WAAW,EAAE,CAAC,CAAC;IAC1D,CAAC;IAAC,MAAM,CAAC;QACP,OAAO,IAAI,CAAC;IACd,CAAC;IACD,IAAI,QAAQ,CAAC,WAAW,EAAE,KAAK,CAAC;QAAE,OAAO,IAAI,CAAC;IAC9C,IAAI,SAAS,KAAK,EAAE;QAAE,OAAO,EAAE,QAAQ,EAAE,QAAQ,EAAE,KAAK,EAAE,CAAC;IAE3D,MAAM,MAAM,GAAG,IAAI,GAAG,CAAC,IAAI,CAAC,KAAK,CAAC,SAAS,CAA4B,CAAC,CAAC;IACzE,MAAM,OAAO,GAAG,eAAe,CAAC,QAAQ,EAAE,MAAM,EAAE,SAAS,CAAC,CAAC;IAC7D,OAAO,EAAE,QAAQ,EAAE,QAAQ,EAAE,OAAO,GAAG,CAAC,EAAE,CAAC;AAC7C,CAAC"}

package/lib/structure/ui/index.d.ts

@@ -19,6 +19,10 @@ export type { StructureDropProps } from './StructureDrop.tsx';
 export { StructureDrop } from './StructureDrop.tsx';
 export type { StructureEditorHelpProps } from './StructureEditorHelp.tsx';
 export { StructureEditorHelp } from './StructureEditorHelp.tsx';
+export type { StructureSearchDialogProps } from './StructureSearchDialog.tsx';
+export { StructureSearchDialog } from './StructureSearchDialog.tsx';
+export type { StructureSearchModeLabel } from './useStructureSearchModes.ts';
+export { useStructureSearchModes } from './useStructureSearchModes.ts';
 export type { StructureExportDialogProps } from './StructureExportDialog.tsx';
 export { StructureExportDialog } from './StructureExportDialog.tsx';
 export type { StructureExportButtonProps } from './StructureExportButton.tsx';

package/lib/structure/ui/index.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../src/structure/ui/index.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;GAWG;AAEH,YAAY,EACV,qBAAqB,EACrB,mBAAmB,EACnB,6BAA6B,EAC7B,6BAA6B,GAC9B,MAAM,mBAAmB,CAAC;AAC3B,YAAY,EAAE,eAAe,EAAE,cAAc,EAAE,MAAM,iBAAiB,CAAC;AACvE,OAAO,EAAE,SAAS,EAAE,MAAM,iBAAiB,CAAC;AAC5C,YAAY,EAAE,oBAAoB,EAAE,MAAM,uBAAuB,CAAC;AAClE,OAAO,EAAE,eAAe,EAAE,MAAM,uBAAuB,CAAC;AACxD,YAAY,EAAE,kBAAkB,EAAE,MAAM,qBAAqB,CAAC;AAC9D,OAAO,EAAE,aAAa,EAAE,MAAM,qBAAqB,CAAC;AACpD,YAAY,EAAE,wBAAwB,EAAE,MAAM,2BAA2B,CAAC;AAC1E,OAAO,EAAE,mBAAmB,EAAE,MAAM,2BAA2B,CAAC;AAChE,YAAY,EAAE,0BAA0B,EAAE,MAAM,6BAA6B,CAAC;AAC9E,OAAO,EAAE,qBAAqB,EAAE,MAAM,6BAA6B,CAAC;AACpE,YAAY,EAAE,0BAA0B,EAAE,MAAM,6BAA6B,CAAC;AAC9E,OAAO,EAAE,qBAAqB,EAAE,MAAM,6BAA6B,CAAC;AACpE,YAAY,EAAE,yBAAyB,EAAE,MAAM,4BAA4B,CAAC;AAC5E,YAAY,EAAE,mBAAmB,EAAE,MAAM,sBAAsB,CAAC;AAChE,OAAO,EAAE,eAAe,EAAE,MAAM,sBAAsB,CAAC;AACvD,YAAY,EAAE,cAAc,EAAE,MAAM,wBAAwB,CAAC;AAC7D,OAAO,EAAE,iBAAiB,EAAE,MAAM,wBAAwB,CAAC"}
+{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../src/structure/ui/index.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;GAWG;AAEH,YAAY,EACV,qBAAqB,EACrB,mBAAmB,EACnB,6BAA6B,EAC7B,6BAA6B,GAC9B,MAAM,mBAAmB,CAAC;AAC3B,YAAY,EAAE,eAAe,EAAE,cAAc,EAAE,MAAM,iBAAiB,CAAC;AACvE,OAAO,EAAE,SAAS,EAAE,MAAM,iBAAiB,CAAC;AAC5C,YAAY,EAAE,oBAAoB,EAAE,MAAM,uBAAuB,CAAC;AAClE,OAAO,EAAE,eAAe,EAAE,MAAM,uBAAuB,CAAC;AACxD,YAAY,EAAE,kBAAkB,EAAE,MAAM,qBAAqB,CAAC;AAC9D,OAAO,EAAE,aAAa,EAAE,MAAM,qBAAqB,CAAC;AACpD,YAAY,EAAE,wBAAwB,EAAE,MAAM,2BAA2B,CAAC;AAC1E,OAAO,EAAE,mBAAmB,EAAE,MAAM,2BAA2B,CAAC;AAChE,YAAY,EAAE,0BAA0B,EAAE,MAAM,6BAA6B,CAAC;AAC9E,OAAO,EAAE,qBAAqB,EAAE,MAAM,6BAA6B,CAAC;AACpE,YAAY,EAAE,wBAAwB,EAAE,MAAM,8BAA8B,CAAC;AAC7E,OAAO,EAAE,uBAAuB,EAAE,MAAM,8BAA8B,CAAC;AACvE,YAAY,EAAE,0BAA0B,EAAE,MAAM,6BAA6B,CAAC;AAC9E,OAAO,EAAE,qBAAqB,EAAE,MAAM,6BAA6B,CAAC;AACpE,YAAY,EAAE,0BAA0B,EAAE,MAAM,6BAA6B,CAAC;AAC9E,OAAO,EAAE,qBAAqB,EAAE,MAAM,6BAA6B,CAAC;AACpE,YAAY,EAAE,yBAAyB,EAAE,MAAM,4BAA4B,CAAC;AAC5E,YAAY,EAAE,mBAAmB,EAAE,MAAM,sBAAsB,CAAC;AAChE,OAAO,EAAE,eAAe,EAAE,MAAM,sBAAsB,CAAC;AACvD,YAAY,EAAE,cAAc,EAAE,MAAM,wBAAwB,CAAC;AAC7D,OAAO,EAAE,iBAAiB,EAAE,MAAM,wBAAwB,CAAC"}

package/lib/structure/ui/index.js

@@ -14,6 +14,8 @@ export { Structure } from "./Structure.js";
 export { StructureEditor } from "./StructureEditor.js";
 export { StructureDrop } from "./StructureDrop.js";
 export { StructureEditorHelp } from "./StructureEditorHelp.js";
+export { StructureSearchDialog } from "./StructureSearchDialog.js";
+export { useStructureSearchModes } from "./useStructureSearchModes.js";
 export { StructureExportDialog } from "./StructureExportDialog.js";
 export { StructureExportButton } from "./StructureExportButton.js";
 export { useToolbarFloor } from "./useToolbarFloor.js";

package/lib/structure/ui/index.js.map

@@ -1 +1 @@
-{"version":3,"file":"index.js","sourceRoot":"","sources":["../../../src/structure/ui/index.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;GAWG;AASH,OAAO,EAAE,SAAS,EAAE,MAAM,gBAAiB,CAAC;AAE5C,OAAO,EAAE,eAAe,EAAE,MAAM,sBAAuB,CAAC;AAExD,OAAO,EAAE,aAAa,EAAE,MAAM,oBAAqB,CAAC;AAEpD,OAAO,EAAE,mBAAmB,EAAE,MAAM,0BAA2B,CAAC;AAEhE,OAAO,EAAE,qBAAqB,EAAE,MAAM,4BAA6B,CAAC;AAEpE,OAAO,EAAE,qBAAqB,EAAE,MAAM,4BAA6B,CAAC;AAGpE,OAAO,EAAE,eAAe,EAAE,MAAM,sBAAsB,CAAC;AAEvD,OAAO,EAAE,iBAAiB,EAAE,MAAM,wBAAwB,CAAC"}
+{"version":3,"file":"index.js","sourceRoot":"","sources":["../../../src/structure/ui/index.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;GAWG;AASH,OAAO,EAAE,SAAS,EAAE,MAAM,gBAAiB,CAAC;AAE5C,OAAO,EAAE,eAAe,EAAE,MAAM,sBAAuB,CAAC;AAExD,OAAO,EAAE,aAAa,EAAE,MAAM,oBAAqB,CAAC;AAEpD,OAAO,EAAE,mBAAmB,EAAE,MAAM,0BAA2B,CAAC;AAEhE,OAAO,EAAE,qBAAqB,EAAE,MAAM,4BAA6B,CAAC;AAEpE,OAAO,EAAE,uBAAuB,EAAE,MAAM,8BAA8B,CAAC;AAEvE,OAAO,EAAE,qBAAqB,EAAE,MAAM,4BAA6B,CAAC;AAEpE,OAAO,EAAE,qBAAqB,EAAE,MAAM,4BAA6B,CAAC;AAGpE,OAAO,EAAE,eAAe,EAAE,MAAM,sBAAsB,CAAC;AAEvD,OAAO,EAAE,iBAAiB,EAAE,MAAM,wBAAwB,CAAC"}

package/lib/structure/ui/useStructureSearchModes.d.ts

@@ -0,0 +1,18 @@
+import type { StructureSearchMode } from '../core/structureSearch.ts';
+/** A mode, with what a button says and what its tooltip adds. */
+export interface StructureSearchModeLabel {
+    /** The mode. */
+    mode: StructureSearchMode;
+    /** What the button says. */
+    label: string;
+    /** One line on what the mode finds. */
+    help: string;
+}
+/**
+ * The modes in the reader's language, for a site that shows the mode in force
+ * beside the drawing.
+ * @param modes - The modes, in order.
+ * @returns Each mode with its label and its one-line help.
+ */
+export declare function useStructureSearchModes(modes?: readonly StructureSearchMode[]): StructureSearchModeLabel[];
+//# sourceMappingURL=useStructureSearchModes.d.ts.map

package/lib/structure/ui/useStructureSearchModes.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"useStructureSearchModes.d.ts","sourceRoot":"","sources":["../../../src/structure/ui/useStructureSearchModes.ts"],"names":[],"mappings":"AAEA,OAAO,KAAK,EAAE,mBAAmB,EAAE,MAAM,4BAA4B,CAAC;AAGtE,iEAAiE;AACjE,MAAM,WAAW,wBAAwB;IACvC,gBAAgB;IAChB,IAAI,EAAE,mBAAmB,CAAC;IAC1B,4BAA4B;IAC5B,KAAK,EAAE,MAAM,CAAC;IACd,uCAAuC;IACvC,IAAI,EAAE,MAAM,CAAC;CACd;AAsBD;;;;;GAKG;AACH,wBAAgB,uBAAuB,CACrC,KAAK,GAAE,SAAS,mBAAmB,EAA2B,GAC7D,wBAAwB,EAAE,CAO5B"}

package/lib/structure/ui/useStructureSearchModes.js

@@ -0,0 +1,36 @@
+import { useChromeT } from "../../i18n/ui/useT.js";
+import { STRUCTURE_SEARCH_MODES } from "../core/structureSearch.js";
+const MODE_KEYS = {
+    substructure: [
+        'structure.search.substructure',
+        'structure.search.substructureHelp',
+    ],
+    similarity: [
+        'structure.search.similarity',
+        'structure.search.similarityHelp',
+    ],
+    exact: ['structure.search.exact', 'structure.search.exactHelp'],
+    exactNoStereo: [
+        'structure.search.exactNoStereo',
+        'structure.search.exactNoStereoHelp',
+    ],
+    exactNoStereoTautomer: [
+        'structure.search.exactNoStereoTautomer',
+        'structure.search.exactNoStereoTautomerHelp',
+    ],
+};
+/**
+ * The modes in the reader's language, for a site that shows the mode in force
+ * beside the drawing.
+ * @param modes - The modes, in order.
+ * @returns Each mode with its label and its one-line help.
+ */
+export function useStructureSearchModes(modes = STRUCTURE_SEARCH_MODES) {
+    const t = useChromeT();
+    return modes.map((mode) => ({
+        mode,
+        label: t(MODE_KEYS[mode][0]),
+        help: t(MODE_KEYS[mode][1]),
+    }));
+}
+//# sourceMappingURL=useStructureSearchModes.js.map

package/lib/structure/ui/useStructureSearchModes.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"useStructureSearchModes.js","sourceRoot":"","sources":["../../../src/structure/ui/useStructureSearchModes.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,UAAU,EAAE,MAAM,uBAAuB,CAAC;AAEnD,OAAO,EAAE,sBAAsB,EAAE,MAAM,4BAA4B,CAAC;AAYpE,MAAM,SAAS,GAAwD;IACrE,YAAY,EAAE;QACZ,+BAA+B;QAC/B,mCAAmC;KACpC;IACD,UAAU,EAAE;QACV,6BAA6B;QAC7B,iCAAiC;KAClC;IACD,KAAK,EAAE,CAAC,wBAAwB,EAAE,4BAA4B,CAAC;IAC/D,aAAa,EAAE;QACb,gCAAgC;QAChC,oCAAoC;KACrC;IACD,qBAAqB,EAAE;QACrB,wCAAwC;QACxC,4CAA4C;KAC7C;CACF,CAAC;AAEF;;;;;GAKG;AACH,MAAM,UAAU,uBAAuB,CACrC,QAAwC,sBAAsB;IAE9D,MAAM,CAAC,GAAG,UAAU,EAAE,CAAC;IACvB,OAAO,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,CAAC;QAC1B,IAAI;QACJ,KAAK,EAAE,CAAC,CAAC,SAAS,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;QAC5B,IAAI,EAAE,CAAC,CAAC,SAAS,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;KAC5B,CAAC,CAAC,CAAC;AACN,CAAC"}

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "react-cheminfo",
-  "version": "0.72.0",
+  "version": "0.74.0",
   "license": "MIT",
   "description": "React components, hooks and framework-free helpers shared by the cheminfo sites: site chrome, citations, sharing, routing, pedagogy, charts, and the structure, orbital and 3D molecule viewers",
   "author": "Luc Patiny",
@@ -97,7 +97,7 @@
     "yaml": "^2.9.1"
   },
   "devDependencies": {
-    "@blueprintjs/core": "^6.18.0",
+    "@blueprintjs/core": "^6.21.0",
     "@fastify/static": "^10.1.6",
     "@fastify/type-provider-typebox": "^6.3.0",
     "@playwright/test": "^1.62.1",
@@ -105,8 +105,8 @@
     "@storybook/react-vite": "^10.5.8",
     "@testing-library/dom": "^10.4.2",
     "@types/node": "^26.2.0",
-    "@types/react": "^19.2.18",
-    "@types/react-dom": "^19.2.4",
+    "@types/react": "^19.3.0",
+    "@types/react-dom": "^19.3.0",
     "@types/semver": "^7.8.0",
     "@vitest/coverage-v8": "^4.1.10",
     "@zakodium/tsconfig": "^1.0.5",
@@ -124,10 +124,10 @@
     "ml-signal-processing": "^2.2.2",
     "molstar": "^5.11.0",
     "prettier": "^3.9.6",
-    "react": "^19.2.8",
-    "react-dom": "^19.2.8",
+    "react": "^19.3.1",
+    "react-dom": "^19.3.1",
     "react-ocl": "^8.7.2",
-    "react-science": "^23.0.0",
+    "react-science": "^24.0.1",
     "rimraf": "^6.1.3",
     "spectra-processor": "^5.0.0",
     "storybook": "^10.5.8",
@@ -148,7 +148,7 @@
     "react": "^19.0.0",
     "react-dom": "^19.0.0",
     "react-ocl": "^8.7.1",
-    "react-science": "^20.6.2 || ^21.0.0 || ^22.0.0 || ^23.0.0",
+    "react-science": "^20.6.2 || ^21.0.0 || ^22.0.0 || ^23.0.0 || ^24.0.0",
     "spectra-processor": "^5.0.0",
     "vite": "^7.0.0 || ^8.0.0",
     "xtb-wasm": "^1.1.1"
@@ -197,9 +197,9 @@
     }
   },
   "overrides": {
-    "react": "^19.2.8",
-    "react-dom": "^19.2.8",
-    "@types/react": "^19.2.18",
-    "@types/react-dom": "^19.2.4"
+    "react": "^19.3.1",
+    "react-dom": "^19.3.1",
+    "@types/react": "^19.3.0",
+    "@types/react-dom": "^19.3.0"
   }
 }