react-cheminfo 0.74.0 → 0.76.0

package/lib/ir/ui/BandRow.js

@@ -1,36 +1,39 @@
-import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
+import { jsx as _jsx, jsxs as _jsxs, Fragment as _Fragment } from "react/jsx-runtime";
 import { Button, Icon } from '@blueprintjs/core';
+import { useState } from 'react';
 import { panelCellStyle, panelNumberCellStyle, } from "../../panel/core/panelStyles.js";
 import { bandValue } from "../core/irBand.js";
 import { formatIrValue, formatWavenumber } from "../core/irFormat.js";
 /**
  * One band: where it is, how strong, and every vibration it could be.
  *
- * The candidates are written as one line rather than a list, so a strong band
- * with four of them stays one row of the table and the wavenumbers keep reading
- * down the column. The `title` carries them again with each one's note, which is
- * where the reason to prefer one lives.
+ * The candidates start as one line rather than a list, so a strong band with
+ * four of them stays one row of the table and the wavenumbers keep reading down
+ * the column. Its "more" opens the row onto every candidate with its note, which
+ * is where the reason to prefer one lives.
  * @param props - Component props.
  * @returns The row.
  */
 export function BandRow(props) {
     const { entry, mode, assignments, lit, onHighlight, onRemove } = props;
     const { band } = entry;
-    return (_jsxs("tr", { style: lit ? litRowStyle : undefined, onPointerEnter: () => onHighlight?.(band), onPointerLeave: () => onHighlight?.(null), children: [_jsx("td", { style: panelNumberCellStyle, children: formatWavenumber(band.wavenumber) }), _jsx("td", { style: panelCellStyle, title: STRENGTH_TITLES[band.strength], children: band.strength }), _jsx("td", { style: panelNumberCellStyle, children: formatIrValue(bandValue(band, mode) ?? Number.NaN, mode) }), assignments ? _jsx(CandidatesCell, { entry: entry }) : null, onRemove === undefined ? null : (_jsx("td", { style: removeCellStyle, children: _jsx(Button, { variant: "minimal", size: "small", icon: "small-cross", "aria-label": `Take away the band at ${formatWavenumber(band.wavenumber)} cm⁻¹`, onClick: () => onRemove(band) }) }))] }));
+    return (_jsxs("tr", { style: lit ? litRowStyle : rowStyle, onPointerEnter: () => onHighlight?.(band), onPointerLeave: () => onHighlight?.(null), children: [_jsx("td", { style: panelNumberCellStyle, children: formatWavenumber(band.wavenumber) }), _jsx("td", { style: panelCellStyle, title: STRENGTH_TITLES[band.strength], children: band.strength }), _jsx("td", { style: panelNumberCellStyle, children: formatIrValue(bandValue(band, mode) ?? Number.NaN, mode) }), assignments ? _jsx(CandidatesCell, { entry: entry }) : null, onRemove === undefined ? null : (_jsx("td", { style: removeCellStyle, children: _jsx(Button, { variant: "minimal", size: "small", icon: "small-cross", "aria-label": `Take away the band at ${formatWavenumber(band.wavenumber)} cm⁻¹`, onClick: () => onRemove(band) }) }))] }));
 }
 /**
- * What a band could be: the narrowest candidate, and how many more there are.
+ * What a band could be: the narrowest candidate and how many more there are,
+ * opened on a click into every candidate with the note that tells it apart.
  * @param props - Component props.
  * @returns The cell.
  */
 function CandidatesCell(props) {
     const { candidates } = props.entry;
-    const detail = candidates
-        .map((candidate) => candidate.note === undefined
-        ? `${candidate.group} ${candidate.vibration}`
-        : `${candidate.group} ${candidate.vibration} — ${candidate.note}`)
-        .join('\n');
-    return (_jsx("td", { style: panelCellStyle, title: detail, children: candidates.length === 0 ? (_jsx("span", { style: { opacity: 0.5 }, children: "\u2014" })) : (_jsxs("span", { style: { whiteSpace: 'normal' }, children: [candidates[0]?.group, " ", candidates[0]?.vibration, candidates.length > 1 ? (_jsxs("span", { style: { opacity: 0.6 }, children: [' ', _jsx(Icon, { icon: "more", size: 10 }), " ", candidates.length - 1, " more"] })) : null] })) }));
+    const [open, setOpen] = useState(false);
+    if (candidates.length === 0) {
+        return (_jsx("td", { style: panelCellStyle, children: _jsx("span", { style: { opacity: 0.5 }, children: "\u2014" }) }));
+    }
+    const [first] = candidates;
+    const others = candidates.length - 1;
+    return (_jsxs("td", { style: candidatesCellStyle, children: [open ? (_jsx("ul", { style: candidateListStyle, children: candidates.map((candidate) => (_jsxs("li", { children: [candidate.group, " ", candidate.vibration, candidate.note === undefined ? null : (_jsx("div", { style: candidateNoteStyle, children: candidate.note }))] }, candidate.id))) })) : (_jsxs(_Fragment, { children: [first?.group, " ", first?.vibration] })), others > 0 ? (_jsxs(_Fragment, { children: [open ? null : ' ', _jsx("button", { type: "button", style: moreButtonStyle, "aria-expanded": open, onClick: () => setOpen(!open), children: open ? ('less') : (_jsxs(_Fragment, { children: [_jsx(Icon, { icon: "more", size: 10 }), " ", others, " more"] })) })] })) : null] }));
 }
 /** What each strength letter means, for the column that shows only the letter. */
 const STRENGTH_TITLES = {
@@ -38,6 +41,30 @@ const STRENGTH_TITLES = {
     m: 'medium, relative to this spectrum',
     S: 'strong, relative to this spectrum',
 };
-const litRowStyle = { background: '#fff3e0' };
+// Top, so an opened row keeps its wavenumber on the line of its first candidate.
+const rowStyle = { verticalAlign: 'top' };
+const litRowStyle = { ...rowStyle, background: '#fff3e0' };
 const removeCellStyle = { ...panelCellStyle, padding: 0, width: 1 };
+const candidatesCellStyle = {
+    ...panelCellStyle,
+    whiteSpace: 'normal',
+};
+const candidateListStyle = {
+    display: 'flex',
+    flexDirection: 'column',
+    gap: 4,
+    margin: 0,
+    padding: 0,
+    listStyle: 'none',
+};
+const candidateNoteStyle = { fontSize: '0.9em', opacity: 0.6 };
+const moreButtonStyle = {
+    padding: 0,
+    border: 0,
+    background: 'none',
+    color: 'inherit',
+    font: 'inherit',
+    opacity: 0.6,
+    cursor: 'pointer',
+};
 //# sourceMappingURL=BandRow.js.map

package/lib/ir/ui/BandRow.js.map

@@ -1 +1 @@
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package/lib/locales/de.json

@@ -103,6 +103,7 @@
     "site.regexp.tagline": "Reguläre Ausdrücke in einer interaktiven Spielwiese lernen.",
     "site.pdb.tagline": "Ein schneller Blick auf jeden Eintrag der Protein Data Bank.",
     "site.elucidation.tagline": "Eine Struktur aus einem 1H-NMR-Spektrum und einer Formel.",
+    "site.spectroscopy.tagline": "Eine Struktur aus ihren IR-, Massen- und NMR-Spektren bestimmen.",
     "site.equilibrium.tagline": "Chemische Gleichgewichte: pH, Speziation und Titrationskurven.",
     "site.polycarp.tagline": "Die Mikrostruktur einer radikalischen Copolymerisation vorhersagen.",
     "site.3d.tagline": "Konformere in 3D aus einer Struktur, die Sie zeichnen.",
@@ -345,6 +346,21 @@
     "formula.wholeCounts": "„{formula}“ gibt einem Atom die Anzahl {count}; Anzahlen sind ganze Zahlen.",
     "formula.unknownNotation": "„{formula}“ verwendet eine Schreibweise, die dieses Werkzeug nicht zählt.",
     "formula.unreadable": "„{formula}“ ist keine Formel, die dieses Werkzeug lesen kann ({reason}).",
+    "formula.lookup.title": "Formelsuche",
+    "formula.lookup.reset": "Masse und Elementbereiche zurücksetzen",
+    "formula.lookup.mass": "Monoisotopische Masse",
+    "formula.lookup.massPlaceholder": "z. B. 128.0626",
+    "formula.lookup.neutral": "Die des neutralen Moleküls: Ziehen Sie die Protonen ab, die das Spektrum hinzugefügt hat.",
+    "formula.lookup.fewest": "Mindestzahl der {element}-Atome",
+    "formula.lookup.most": "Höchstzahl der {element}-Atome",
+    "formula.lookup.typeMass": "Geben Sie eine Masse ein, um die Formeln aufzulisten, die diese Bereiche zulassen.",
+    "formula.lookup.closest": "Die {count} nächsten von {total} Formeln",
+    "formula.lookup.countOne": "{count} Formel",
+    "formula.lookup.countMany": "{count} Formeln",
+    "formula.lookup.nothingFits": "Keine Formel passt. Erweitern Sie einen Bereich oder prüfen Sie die Masse.",
+    "formula.lookup.tooWide": "Diese Bereiche lassen zu viele Formeln für die Suche zu. Schränken Sie einen ein.",
+    "formula.lookup.ppm": "{value} ppm",
+    "formula.lookup.detail": "{mass} Da, Unsättigungsgrad {unsaturation}",
     "slides.exit": "Beenden",
     "slides.previousSlide": "Vorige Folie",
     "slides.nextSlide": "Nächste Folie",
@@ -571,6 +587,8 @@
     "structure.export.saveSvg": "Als SVG speichern",
     "structure.export.savePng": "Als PNG speichern",
     "structure.export.copyPng": "PNG kopieren",
+    "structure.export.copySvg": "SVG kopieren",
+    "structure.export.svgCopied": "In die Zwischenablage kopiert: SVG.",
     "structure.export.smiles": "SMILES",
     "structure.export.smilesHelp": "Die Struktur in einer Zeile, Stereochemie eingeschlossen. Jedes Programm liest sie.",
     "structure.export.molfileV3000": "Molfile V3000",

package/lib/locales/en.json

@@ -103,6 +103,7 @@
     "site.regexp.tagline": "Learn regular expressions in a live playground.",
     "site.pdb.tagline": "A fast look at any Protein Data Bank entry.",
     "site.elucidation.tagline": "A structure from a 1H NMR spectrum and a formula.",
+    "site.spectroscopy.tagline": "Find a structure from its IR, mass and NMR spectra.",
     "site.equilibrium.tagline": "Chemical equilibria: pH, speciation and titration curves.",
     "site.polycarp.tagline": "Predict the microstructure of a radical copolymerisation.",
     "site.3d.tagline": "Conformers in 3D from a structure you draw.",
@@ -345,6 +346,21 @@
     "formula.wholeCounts": "“{formula}” gives an atom a count of {count}; counts are whole numbers.",
     "formula.unknownNotation": "“{formula}” uses a notation this tool does not count.",
     "formula.unreadable": "“{formula}” is not a formula this tool can read ({reason}).",
+    "formula.lookup.title": "Formula lookup",
+    "formula.lookup.reset": "Reset the mass and the element ranges",
+    "formula.lookup.mass": "Monoisotopic mass",
+    "formula.lookup.massPlaceholder": "e.g. 128.0626",
+    "formula.lookup.neutral": "Of the neutral molecule: take the protons the spectrum added back off.",
+    "formula.lookup.fewest": "Fewest {element} atoms",
+    "formula.lookup.most": "Most {element} atoms",
+    "formula.lookup.typeMass": "Type a mass to list the formulas these ranges allow.",
+    "formula.lookup.closest": "The {count} closest of {total} formulas",
+    "formula.lookup.countOne": "{count} formula",
+    "formula.lookup.countMany": "{count} formulas",
+    "formula.lookup.nothingFits": "Nothing fits. Widen a range, or check the mass.",
+    "formula.lookup.tooWide": "These ranges allow too many formulas to search. Narrow one.",
+    "formula.lookup.ppm": "{value} ppm",
+    "formula.lookup.detail": "{mass} Da, unsaturation {unsaturation}",
     "slides.exit": "Exit",
     "slides.previousSlide": "Previous slide",
     "slides.nextSlide": "Next slide",
@@ -515,6 +531,8 @@
     "structure.export.saveSvg": "Save SVG",
     "structure.export.savePng": "Save PNG",
     "structure.export.copyPng": "Copy PNG",
+    "structure.export.copySvg": "Copy SVG",
+    "structure.export.svgCopied": "Copied the SVG to the clipboard.",
     "structure.export.smiles": "SMILES",
     "structure.export.smilesHelp": "The structure on one line, stereochemistry included. Every tool reads it.",
     "structure.export.molfileV3000": "Molfile V3000",

package/lib/locales/es.json

@@ -103,6 +103,7 @@
     "site.regexp.tagline": "Aprender expresiones regulares en un entorno interactivo.",
     "site.pdb.tagline": "Una mirada rápida a cualquier entrada del Protein Data Bank.",
     "site.elucidation.tagline": "Una estructura a partir de un espectro de RMN de 1H y una fórmula.",
+    "site.spectroscopy.tagline": "Encontrar una estructura a partir de sus espectros IR, de masas y de RMN.",
     "site.equilibrium.tagline": "Equilibrios químicos: pH, especiación y curvas de valoración.",
     "site.polycarp.tagline": "Predecir la microestructura de una copolimerización radicalaria.",
     "site.3d.tagline": "Confórmeros en 3D a partir de una estructura que usted dibuja.",
@@ -345,6 +346,21 @@
     "formula.wholeCounts": "«{formula}» da a un átomo la cantidad {count}; las cantidades son números enteros.",
     "formula.unknownNotation": "«{formula}» usa una notación que esta herramienta no cuenta.",
     "formula.unreadable": "«{formula}» no es una fórmula que esta herramienta sepa leer ({reason}).",
+    "formula.lookup.title": "Búsqueda de fórmulas",
+    "formula.lookup.reset": "Restablecer la masa y los intervalos de elementos",
+    "formula.lookup.mass": "Masa monoisotópica",
+    "formula.lookup.massPlaceholder": "p. ej. 128.0626",
+    "formula.lookup.neutral": "La de la molécula neutra: reste los protones que el espectro añadió.",
+    "formula.lookup.fewest": "Mínimo de átomos de {element}",
+    "formula.lookup.most": "Máximo de átomos de {element}",
+    "formula.lookup.typeMass": "Escriba una masa para listar las fórmulas que permiten estos intervalos.",
+    "formula.lookup.closest": "Las {count} más cercanas de {total} fórmulas",
+    "formula.lookup.countOne": "{count} fórmula",
+    "formula.lookup.countMany": "{count} fórmulas",
+    "formula.lookup.nothingFits": "Ninguna fórmula encaja. Amplíe un intervalo o compruebe la masa.",
+    "formula.lookup.tooWide": "Estos intervalos permiten demasiadas fórmulas para buscarlas. Reduzca uno.",
+    "formula.lookup.ppm": "{value} ppm",
+    "formula.lookup.detail": "{mass} Da, insaturación {unsaturation}",
     "slides.exit": "Salir",
     "slides.previousSlide": "Diapositiva anterior",
     "slides.nextSlide": "Diapositiva siguiente",
@@ -571,6 +587,8 @@
     "structure.export.saveSvg": "Guardar en SVG",
     "structure.export.savePng": "Guardar en PNG",
     "structure.export.copyPng": "Copiar el PNG",
+    "structure.export.copySvg": "Copiar el SVG",
+    "structure.export.svgCopied": "Copiado al portapapeles: SVG.",
     "structure.export.smiles": "SMILES",
     "structure.export.smilesHelp": "La estructura en una línea, con su estereoquímica. Todas las herramientas la leen.",
     "structure.export.molfileV3000": "Molfile V3000",

package/lib/locales/fr.json

@@ -103,6 +103,7 @@
     "site.regexp.tagline": "Apprendre les expressions régulières dans un bac à sable interactif.",
     "site.pdb.tagline": "Un coup d'œil rapide sur n'importe quelle entrée de la Protein Data Bank.",
     "site.elucidation.tagline": "Une structure à partir d'un spectre RMN 1H et d'une formule.",
+    "site.spectroscopy.tagline": "Trouver une structure à partir de ses spectres IR, de masse et RMN.",
     "site.equilibrium.tagline": "Équilibres chimiques : pH, spéciation et courbes de titrage.",
     "site.polycarp.tagline": "Prédire la microstructure d'une copolymérisation radicalaire.",
     "site.3d.tagline": "Les conformères en 3D d'une structure que vous dessinez.",
@@ -345,6 +346,21 @@
     "formula.wholeCounts": "« {formula} » compte {count} pour un atome ; un nombre d’atomes est entier.",
     "formula.unknownNotation": "« {formula} » utilise une notation que cet outil ne compte pas.",
     "formula.unreadable": "« {formula} » n’est pas une formule que cet outil sait lire ({reason}).",
+    "formula.lookup.title": "Recherche de formule",
+    "formula.lookup.reset": "Réinitialiser la masse et les intervalles d’éléments",
+    "formula.lookup.mass": "Masse monoisotopique",
+    "formula.lookup.massPlaceholder": "p. ex. 128.0626",
+    "formula.lookup.neutral": "Celle de la molécule neutre : retirez les protons que le spectre a ajoutés.",
+    "formula.lookup.fewest": "{element} : nombre minimal d’atomes",
+    "formula.lookup.most": "{element} : nombre maximal d’atomes",
+    "formula.lookup.typeMass": "Tapez une masse pour lister les formules que ces intervalles permettent.",
+    "formula.lookup.closest": "Les {count} plus proches sur {total} formules",
+    "formula.lookup.countOne": "{count} formule",
+    "formula.lookup.countMany": "{count} formules",
+    "formula.lookup.nothingFits": "Aucune formule ne convient. Élargissez un intervalle, ou vérifiez la masse.",
+    "formula.lookup.tooWide": "Ces intervalles permettent trop de formules pour les parcourir. Resserrez-en un.",
+    "formula.lookup.ppm": "{value} ppm",
+    "formula.lookup.detail": "{mass} Da, insaturation {unsaturation}",
     "slides.exit": "Quitter",
     "slides.previousSlide": "Diapositive précédente",
     "slides.nextSlide": "Diapositive suivante",
@@ -571,6 +587,8 @@
     "structure.export.saveSvg": "Enregistrer en SVG",
     "structure.export.savePng": "Enregistrer en PNG",
     "structure.export.copyPng": "Copier le PNG",
+    "structure.export.copySvg": "Copier le SVG",
+    "structure.export.svgCopied": "Copié dans le presse-papiers : SVG.",
     "structure.export.smiles": "SMILES",
     "structure.export.smilesHelp": "La structure sur une ligne, stéréochimie comprise. Tous les logiciels le lisent.",
     "structure.export.molfileV3000": "Molfile V3000",

package/lib/locales/it.json

@@ -103,6 +103,7 @@
     "site.regexp.tagline": "Imparare le espressioni regolari in un ambiente interattivo.",
     "site.pdb.tagline": "Uno sguardo rapido a qualsiasi voce della Protein Data Bank.",
     "site.elucidation.tagline": "Una struttura da uno spettro NMR 1H e da una formula.",
+    "site.spectroscopy.tagline": "Trovare una struttura dai suoi spettri IR, di massa e NMR.",
     "site.equilibrium.tagline": "Equilibri chimici: pH, speciazione e curve di titolazione.",
     "site.polycarp.tagline": "Prevedere la microstruttura di una copolimerizzazione radicalica.",
     "site.3d.tagline": "Conformeri in 3D a partire da una struttura che si disegna.",
@@ -345,6 +346,21 @@
     "formula.wholeCounts": "«{formula}» dà a un atomo il numero {count}; i numeri di atomi sono interi.",
     "formula.unknownNotation": "«{formula}» usa una notazione che questo strumento non conta.",
     "formula.unreadable": "«{formula}» non è una formula che questo strumento sa leggere ({reason}).",
+    "formula.lookup.title": "Ricerca di formule",
+    "formula.lookup.reset": "Reimposta la massa e gli intervalli degli elementi",
+    "formula.lookup.mass": "Massa monoisotopica",
+    "formula.lookup.massPlaceholder": "es. 128.0626",
+    "formula.lookup.neutral": "Quella della molecola neutra: togli i protoni che lo spettro ha aggiunto.",
+    "formula.lookup.fewest": "Numero minimo di atomi di {element}",
+    "formula.lookup.most": "Numero massimo di atomi di {element}",
+    "formula.lookup.typeMass": "Scrivi una massa per elencare le formule che questi intervalli consentono.",
+    "formula.lookup.closest": "Le {count} più vicine su {total} formule",
+    "formula.lookup.countOne": "{count} formula",
+    "formula.lookup.countMany": "{count} formule",
+    "formula.lookup.nothingFits": "Nessuna formula corrisponde. Allarga un intervallo o controlla la massa.",
+    "formula.lookup.tooWide": "Questi intervalli consentono troppe formule per la ricerca. Restringine uno.",
+    "formula.lookup.ppm": "{value} ppm",
+    "formula.lookup.detail": "{mass} Da, insaturazione {unsaturation}",
     "slides.exit": "Esci",
     "slides.previousSlide": "Diapositiva precedente",
     "slides.nextSlide": "Diapositiva successiva",
@@ -515,6 +531,8 @@
     "structure.export.saveSvg": "Salva in SVG",
     "structure.export.savePng": "Salva in PNG",
     "structure.export.copyPng": "Copia il PNG",
+    "structure.export.copySvg": "Copia l’SVG",
+    "structure.export.svgCopied": "Copiato negli appunti: SVG.",
     "structure.export.smiles": "SMILES",
     "structure.export.smilesHelp": "La struttura su una riga, stereochimica compresa. Ogni strumento la legge.",
     "structure.export.molfileV3000": "Molfile V3000",

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

@@ -0,0 +1,43 @@
+import type { ReactElement, ReactNode } from 'react';
+import type { StructureProps } from './Structure.tsx';
+/** What {@link CardStructure} draws and hands over. */
+export interface CardStructureProps extends StructureProps {
+    /**
+     * Base name of every file saved from the export, extension excluded.
+     * @default 'structure'
+     */
+    name?: string;
+    /**
+     * Whether the structure is a query fragment, such as a toxicophore, whose
+     * idCode is not a molecule's.
+     * @default false
+     */
+    fragment?: boolean;
+    /**
+     * What the glyph is called, for the pointer and for a screen reader.
+     * @default the chrome's own line, `Copy or save the structure: SMILES,
+     *   molfile`
+     */
+    label?: string;
+    /**
+     * The drawing, when the site draws the structure itself — its own
+     * highlights, its own numbering. The export still reads the notations.
+     * @default a `Structure` drawn from the same notations, at the same size
+     */
+    children?: ReactNode;
+}
+/**
+ * A structure of a card, with the glyph that hands it over: the export
+ * dialog, which copies it as an SVG or a PNG, a SMILES or a molfile, V2000 or
+ * V3000. Every structure an answer draws carries it, alone or in a grid, so
+ * none has to be redrawn to be reused.
+ *
+ * The glyph stands beside the top right corner, faded until the structure is
+ * pointed at, as the glyphs of `CardFigure` (`react-cheminfo/card`) do;
+ * `styles/card.css` draws both. A structure with nothing to read draws its
+ * placeholder alone.
+ * @param props - The structure, its size, and the name of its files.
+ * @returns The structure and its glyph.
+ */
+export declare function CardStructure(props: CardStructureProps): ReactElement;
+//# sourceMappingURL=CardStructure.d.ts.map

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

@@ -0,0 +1 @@
+{"version":3,"file":"CardStructure.d.ts","sourceRoot":"","sources":["../../../src/structure/ui/CardStructure.tsx"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAE,YAAY,EAAE,SAAS,EAAE,MAAM,OAAO,CAAC;AAKrD,OAAO,KAAK,EAAE,cAAc,EAAE,MAAM,iBAAiB,CAAC;AAItD,uDAAuD;AACvD,MAAM,WAAW,kBAAmB,SAAQ,cAAc;IACxD;;;OAGG;IACH,IAAI,CAAC,EAAE,MAAM,CAAC;IACd;;;;OAIG;IACH,QAAQ,CAAC,EAAE,OAAO,CAAC;IACnB;;;;OAIG;IACH,KAAK,CAAC,EAAE,MAAM,CAAC;IACf;;;;OAIG;IACH,QAAQ,CAAC,EAAE,SAAS,CAAC;CACtB;AAED;;;;;;;;;;;;GAYG;AACH,wBAAgB,aAAa,CAAC,KAAK,EAAE,kBAAkB,GAAG,YAAY,CA0BrE"}

package/lib/structure/ui/CardStructure.js

@@ -0,0 +1,28 @@
+import { jsx as _jsx, Fragment as _Fragment, jsxs as _jsxs } from "react/jsx-runtime";
+import { OverlayLayer } from "../../overlay/ui/OverlayLayer.js";
+import { structureSource } from "../core/structureSource.js";
+import { Structure } from "./Structure.js";
+import { StructureExportButton } from "./StructureExportButton.js";
+/**
+ * A structure of a card, with the glyph that hands it over: the export
+ * dialog, which copies it as an SVG or a PNG, a SMILES or a molfile, V2000 or
+ * V3000. Every structure an answer draws carries it, alone or in a grid, so
+ * none has to be redrawn to be reused.
+ *
+ * The glyph stands beside the top right corner, faded until the structure is
+ * pointed at, as the glyphs of `CardFigure` (`react-cheminfo/card`) do;
+ * `styles/card.css` draws both. A structure with nothing to read draws its
+ * placeholder alone.
+ * @param props - The structure, its size, and the name of its files.
+ * @returns The structure and its glyph.
+ */
+export function CardStructure(props) {
+    const { name, fragment, label, children, ...structure } = props;
+    const { idCode, coordinates, molfile, smiles } = structure;
+    const drawing = children ?? _jsx(Structure, { ...structure });
+    const source = structureSource({ idCode, coordinates, molfile, smiles });
+    if (source.kind === 'empty')
+        return _jsx(_Fragment, { children: drawing });
+    return (_jsxs("div", { className: "card-figure card-structure", children: [_jsx("div", { className: "card-figure__drawing", children: drawing }), _jsx(OverlayLayer, { density: "compact", awake: true, children: _jsx("div", { className: "card-figure__tools", "data-testid": "figure-tools", children: _jsx(StructureExportButton, { idCode: idCode, coordinates: coordinates, molfile: molfile, smiles: smiles, name: name, fragment: fragment, label: label }) }) })] }));
+}
+//# sourceMappingURL=CardStructure.js.map

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

@@ -0,0 +1 @@
+{"version":3,"file":"CardStructure.js","sourceRoot":"","sources":["../../../src/structure/ui/CardStructure.tsx"],"names":[],"mappings":";AAEA,OAAO,EAAE,YAAY,EAAE,MAAM,kCAAmC,CAAC;AACjE,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAG7D,OAAO,EAAE,SAAS,EAAE,MAAM,gBAAiB,CAAC;AAC5C,OAAO,EAAE,qBAAqB,EAAE,MAAM,4BAA6B,CAAC;AA6BpE;;;;;;;;;;;;GAYG;AACH,MAAM,UAAU,aAAa,CAAC,KAAyB;IACrD,MAAM,EAAE,IAAI,EAAE,QAAQ,EAAE,KAAK,EAAE,QAAQ,EAAE,GAAG,SAAS,EAAE,GAAG,KAAK,CAAC;IAChE,MAAM,EAAE,MAAM,EAAE,WAAW,EAAE,OAAO,EAAE,MAAM,EAAE,GAAG,SAAS,CAAC;IAC3D,MAAM,OAAO,GAAG,QAAQ,IAAI,KAAC,SAAS,OAAK,SAAS,GAAI,CAAC;IACzD,MAAM,MAAM,GAAG,eAAe,CAAC,EAAE,MAAM,EAAE,WAAW,EAAE,OAAO,EAAE,MAAM,EAAE,CAAC,CAAC;IACzE,IAAI,MAAM,CAAC,IAAI,KAAK,OAAO;QAAE,OAAO,4BAAG,OAAO,GAAI,CAAC;IAEnD,OAAO,CACL,eAAK,SAAS,EAAC,4BAA4B,aACzC,cAAK,SAAS,EAAC,sBAAsB,YAAE,OAAO,GAAO,EAErD,KAAC,YAAY,IAAC,OAAO,EAAC,SAAS,EAAC,KAAK,kBACnC,cAAK,SAAS,EAAC,oBAAoB,iBAAa,cAAc,YAC5D,KAAC,qBAAqB,IACpB,MAAM,EAAE,MAAM,EACd,WAAW,EAAE,WAAW,EACxB,OAAO,EAAE,OAAO,EAChB,MAAM,EAAE,MAAM,EACd,IAAI,EAAE,IAAI,EACV,QAAQ,EAAE,QAAQ,EAClB,KAAK,EAAE,KAAK,GACZ,GACE,GACO,IACX,CACP,CAAC;AACJ,CAAC"}

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

@@ -9,7 +9,7 @@ export interface StructurePicturePaneProps {
 }
 /**
  * The structure as a picture: what it looks like, how big it leaves, and the
- * three ways it leaves.
+ * four ways it leaves.
  *
  * What is shown is the file: the preview is the very SVG the save button
  * writes, laid out smaller, so nobody saves a picture they have not seen. The

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

@@ -1 +1 @@
-{"version":3,"file":"StructurePicturePane.d.ts","sourceRoot":"","sources":["../../../src/structure/ui/StructurePicturePane.tsx"],"names":[],"mappings":"AACA,OAAO,KAAK,EAAE,QAAQ,EAAE,MAAM,aAAa,CAAC;AAC5C,OAAO,KAAK,EAAiB,YAAY,EAAE,MAAM,OAAO,CAAC;AAwBzD,yDAAyD;AACzD,MAAM,WAAW,yBAAyB;IACxC,mCAAmC;IACnC,QAAQ,EAAE,QAAQ,CAAC;IACnB,wDAAwD;IACxD,QAAQ,EAAE,MAAM,CAAC;CAClB;AAKD;;;;;;;;;;;GAWG;AACH,wBAAgB,oBAAoB,CAClC,KAAK,EAAE,yBAAyB,GAC/B,YAAY,CAgHd"}
+{"version":3,"file":"StructurePicturePane.d.ts","sourceRoot":"","sources":["../../../src/structure/ui/StructurePicturePane.tsx"],"names":[],"mappings":"AACA,OAAO,KAAK,EAAE,QAAQ,EAAE,MAAM,aAAa,CAAC;AAC5C,OAAO,KAAK,EAAiB,YAAY,EAAE,MAAM,OAAO,CAAC;AAyBzD,yDAAyD;AACzD,MAAM,WAAW,yBAAyB;IACxC,mCAAmC;IACnC,QAAQ,EAAE,QAAQ,CAAC;IACnB,wDAAwD;IACxD,QAAQ,EAAE,MAAM,CAAC;CAClB;AAKD;;;;;;;;;;;GAWG;AACH,wBAAgB,oBAAoB,CAClC,KAAK,EAAE,yBAAyB,GAC/B,YAAY,CA4Hd"}

package/lib/structure/ui/StructurePicturePane.js

@@ -2,6 +2,7 @@ import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
 import { Button, SegmentedControl } from '@blueprintjs/core';
 import { useMemo, useState } from 'react';
 import { copyFigure } from "../../download/core/copyFigure.js";
+import { copySvg } from "../../download/core/copySvg.js";
 import { downloadBlob } from "../../download/core/downloadBlob.js";
 import { downloadText } from "../../download/core/downloadText.js";
 import { figurePng } from "../../download/core/figurePng.js";
@@ -16,7 +17,7 @@ import { STRUCTURE_BOND_LENGTH, structurePicture, } from "../core/structurePictu
 const DEFAULT_SCALE = 2;
 /**
  * The structure as a picture: what it looks like, how big it leaves, and the
- * three ways it leaves.
+ * four ways it leaves.
  *
  * What is shown is the file: the preview is the very SVG the save button
  * writes, laid out smaller, so nobody saves a picture they have not seen. The
@@ -64,7 +65,9 @@ export function StructurePicturePane(props) {
                         }) }), _jsx(Button, { icon: "download", size: "small", intent: "primary", text: t('structure.export.savePng'), onClick: () => void run(async () => {
                             downloadBlob(await png(), `${fileName}.png`);
                             return null;
-                        }) }), _jsx(Button, { icon: "clipboard", size: "small", text: t('structure.export.copyPng'), onClick: () => 
+                        }) }), _jsx(Button, { icon: "clipboard", size: "small", text: t('structure.export.copySvg'), onClick: () => void run(async () => (await copySvg(picture.markup))
+                            ? t('structure.export.svgCopied')
+                            : t('clipboard.failed')) }), _jsx(Button, { icon: "clipboard", size: "small", text: t('structure.export.copyPng'), onClick: () => 
                         // Safari only allows a clipboard write the click itself started,
                         // so the image is handed over as a promise rather than awaited
                         // first — see `copyFigure`.

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

@@ -1 +1 @@
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package/lib/structure/ui/index.d.ts

@@ -27,6 +27,8 @@ export type { StructureExportDialogProps } from './StructureExportDialog.tsx';
 export { StructureExportDialog } from './StructureExportDialog.tsx';
 export type { StructureExportButtonProps } from './StructureExportButton.tsx';
 export { StructureExportButton } from './StructureExportButton.tsx';
+export type { CardStructureProps } from './CardStructure.tsx';
+export { CardStructure } from './CardStructure.tsx';
 export type { StructureExportPanelProps } from './StructureExportPanel.tsx';
 export type { ToolbarFloorOptions } from './useToolbarFloor.ts';
 export { useToolbarFloor } from './useToolbarFloor.ts';

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

@@ -1 +1 @@
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+{"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,kBAAkB,EAAE,MAAM,qBAAqB,CAAC;AAC9D,OAAO,EAAE,aAAa,EAAE,MAAM,qBAAqB,CAAC;AACpD,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

@@ -18,6 +18,7 @@ export { StructureSearchDialog } from "./StructureSearchDialog.js";
 export { useStructureSearchModes } from "./useStructureSearchModes.js";
 export { StructureExportDialog } from "./StructureExportDialog.js";
 export { StructureExportButton } from "./StructureExportButton.js";
+export { CardStructure } from "./CardStructure.js";
 export { useToolbarFloor } from "./useToolbarFloor.js";
 export { useStructureDraft } from "./useStructureDraft.js";
 //# sourceMappingURL=index.js.map

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

@@ -1 +1 @@
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+{"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;AAEpE,OAAO,EAAE,aAAa,EAAE,MAAM,oBAAqB,CAAC;AAGpD,OAAO,EAAE,eAAe,EAAE,MAAM,sBAAsB,CAAC;AAEvD,OAAO,EAAE,iBAAiB,EAAE,MAAM,wBAAwB,CAAC"}

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

@@ -1 +1 @@
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+{"version":3,"file":"useToolbarFloor.d.ts","sourceRoot":"","sources":["../../../src/structure/ui/useToolbarFloor.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAE,SAAS,EAAE,MAAM,OAAO,CAAC;AAOvC,0CAA0C;AAC1C,MAAM,WAAW,mBAAmB;IAClC;;;;OAIG;IACH,SAAS,CAAC,EAAE,MAAM,CAAC;IACnB;;;;OAIG;IACH,QAAQ,CAAC,EAAE,MAAM,CAAC;CACnB;AAED;;;;;;;;GAQG;AACH,wBAAgB,eAAe,CAC7B,OAAO,GAAE,mBAAwB,GAChC,SAAS,CAAC,cAAc,GAAG,IAAI,CAAC,CAmClC"}

package/lib/structure/ui/useToolbarFloor.js

@@ -18,19 +18,29 @@ export function useToolbarFloor(options = {}) {
         if (container === null)
             return;
         return watchToolbar(container, (toolbar) => {
+            let frame = 0;
             const size = new ResizeObserver(() => {
-                // offsetHeight, because a dialog opens under a scaling transform and a
-                // measured rectangle would be that of the half drawn toolbar.
-                const height = toolbar.offsetHeight;
-                // Zero is a toolbar being torn down or not yet laid out, never a
-                // toolbar that needs no room: writing the fallback for it would undo a
-                // correct floor and leave the palette cut off.
-                if (height === 0)
-                    return;
-                container.style.minHeight = `${toolbarFloorHeight(height, minHeight)}px`;
+                // Written on the next frame: growing the box from inside this callback
+                // resizes the editor element above the toolbar, whose own observer the
+                // browser then drops with a "ResizeObserver loop" error.
+                cancelAnimationFrame(frame);
+                frame = requestAnimationFrame(() => {
+                    // offsetHeight, because a dialog opens under a scaling transform and
+                    // a measured rectangle would be that of the half drawn toolbar.
+                    const height = toolbar.offsetHeight;
+                    // Zero is a toolbar being torn down or not yet laid out, never a
+                    // toolbar that needs no room: writing the fallback for it would undo
+                    // a correct floor and leave the palette cut off.
+                    if (height === 0)
+                        return;
+                    container.style.minHeight = `${toolbarFloorHeight(height, minHeight)}px`;
+                });
             });
             size.observe(toolbar);
-            return () => size.disconnect();
+            return () => {
+                cancelAnimationFrame(frame);
+                size.disconnect();
+            };
         });
     }, [minHeight, revision]);
     return containerRef;

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

@@ -1 +1 @@
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package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "react-cheminfo",
-  "version": "0.74.0",
+  "version": "0.76.0",
   "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",
@@ -82,6 +82,7 @@
     "ir-spectrum": "^4.2.0",
     "jcampconverter": "^12.5.11",
     "leven": "^4.1.0",
+    "mf-finder": "^3.4.25",
     "mf-parser": "^3.9.3",
     "ml-peak-shape-generator": "^5.6.0",
     "ml-spectra-processing": "^14.35.1",
@@ -112,7 +113,7 @@
     "@zakodium/tsconfig": "^1.0.5",
     "benchmark": "^2.1.4",
     "chemical-elements": "^2.3.2",
-    "cheminfo-mcp-server": "^0.6.2",
+    "cheminfo-mcp-server": "^0.7.0",
     "eslint": "^9.39.5",
     "eslint-config-cheminfo-react": "^20.1.0",
     "eslint-config-cheminfo-typescript": "^22.1.0",
@@ -140,7 +141,7 @@
     "@blueprintjs/core": "^6.18.0",
     "@fastify/static": "^10.0.0",
     "@fastify/type-provider-typebox": "^6.0.0",
-    "cheminfo-mcp-server": "^0.6.2",
+    "cheminfo-mcp-server": "^0.6.2 || ^0.7.0",
     "fastify": "^5.0.0",
     "ml-pca": "^4.1.1",
     "ml-signal-processing": "^2.2.2",