react-cheminfo 0.76.0 → 0.78.0

package/lib/panel/ui/SidePanelStack.js

@@ -1,5 +1,7 @@
-import { jsx as _jsx, Fragment as _Fragment, jsxs as _jsxs } from "react/jsx-runtime";
-import { Accordion, AccordionProvider, Button } from 'react-science/ui';
+import { jsx as _jsx } from "react/jsx-runtime";
+import { Accordion, AccordionProvider } from 'react-science/ui';
+import { SidePanelItem } from "./SidePanelItem.js";
+import { usePanelFolds } from "./usePanelFolds.js";
 /**
  * The panels that are open, stacked one under the other down the side.
  *
@@ -12,29 +14,34 @@ import { Accordion, AccordionProvider, Button } from 'react-science/ui';
  * They are drawn in the order the rail stacks their icons rather than the order
  * they were switched on, so a panel always comes back where it was.
  *
- * The header carries the shell's own two gestures and nothing about what the
- * panel holds: the chevron that folds it away and the cross that closes it.
- * What a panel switches on and off is a toolbar at the top of its own body, so
- * it travels with the panel when it is folded, reordered or lent to another
- * editor, and every header in every editor reads the same — which is the reason
- * this is one component rather than one per editor.
+ * The header carries the shell's own gestures and nothing about what the panel
+ * holds: focus, which folds every other panel away and unfolds them again;
+ * filling the screen with the panel, where the browser can; the chevron that
+ * folds it away; and the cross that closes it. What a panel switches on and off
+ * is a toolbar at the top of its own body, so it travels with the panel when it
+ * is folded, reordered or lent to another editor, and every header in every
+ * editor reads the same — which is the reason this is one component rather
+ * than one per editor.
  *
  * The chevron is there because nothing else says which panels are folded. The
  * accordion draws every header identically and hides only the body, so a side
  * of four closed panels and a side of four open ones differ by white space, and
  * a reader looking for a panel that is already open reaches for its icon and
- * closes it. It is a real button rather than a glyph because the header's own
- * click never reaches the toolbar — clicks there are stopped so the close cross
- * does not also fold the panel — so a chevron that did nothing when pressed
- * would be an affordance that lies.
+ * closes it. Focus is a button as well as a shift-click because a modifier on a
+ * header is a gesture nobody finds, and it undoes itself, which a shift-click
+ * does not.
  * @param props - Component props.
  * @returns The stack.
  */
 export function SidePanelStack(props) {
     const { panels, openPanelIds, onClose, children } = props;
     const open = panels.filter((panel) => openPanelIds.includes(panel.id));
-    return (_jsx(AccordionProvider, { children: _jsx(Accordion, { children: open.map((panel) => (_jsx(Accordion.Item, { id: panel.id, title: panel.title, defaultOpen: true, renderToolbar: ({ isOpen, controls }) => (_jsxs(_Fragment, { children: [_jsx(Button, { variant: "minimal", icon: isOpen ? 'chevron-down' : 'chevron-right', "data-panel-open": isOpen, "aria-expanded": isOpen, "aria-label": `${isOpen ? 'Fold' : 'Unfold'} the ${panel.title.toLowerCase()} panel`, tooltipProps: {
-                                content: isOpen ? 'Fold this panel away' : 'Unfold it',
-                            }, onClick: () => controls.toggle() }), _jsx(Button, { variant: "minimal", icon: "cross", tooltipProps: { content: 'Close this panel' }, "aria-label": `Close the ${panel.title.toLowerCase()} panel`, onClick: () => onClose(panel.id) })] })), children: children(panel) }, panel.id))) }) }));
+    const folds = usePanelFolds(open.map((panel) => panel.id));
+    return (_jsx(AccordionProvider, { children: _jsx(Accordion, { children: open.map((panel) => (_jsx(SidePanelItem, { id: panel.id, title: panel.title, isOpen: folds.isOpen(panel.id), onOpenChange: (isOpen) => folds.setOpen(panel.id, isOpen), focus: open.length > 1
+                    ? {
+                        active: folds.focused === panel.id,
+                        toggle: () => folds.toggleFocus(panel.id),
+                    }
+                    : undefined, onClose: () => onClose(panel.id), children: children(panel) }, panel.id))) }) }));
 }
 //# sourceMappingURL=SidePanelStack.js.map

package/lib/panel/ui/SidePanelStack.js.map

@@ -1 +1 @@
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package/lib/panel/ui/SpectrumColorSwatch.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"SpectrumColorSwatch.d.ts","sourceRoot":"","sources":["../../../src/panel/ui/SpectrumColorSwatch.tsx"],"names":[],"mappings":"AASA,MAAM,WAAW,wBAAwB;IACvC,2CAA2C;IAC3C,KAAK,EAAE,MAAM,CAAC;IACd,wEAAwE;IACxE,IAAI,EAAE,MAAM,CAAC;IACb,8CAA8C;IAC9C,MAAM,EAAE,CAAC,KAAK,EAAE,MAAM,KAAK,IAAI,CAAC;CACjC;AAED;;;;;;;;;;;;;;;;;;;;;;GAsBG;AACH,wBAAgB,mBAAmB,CAAC,KAAK,EAAE,wBAAwB,+BA+ClE"}

package/lib/panel/ui/SpectrumColorSwatch.js

@@ -2,6 +2,7 @@ import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
 import { PopoverNext } from '@blueprintjs/core';
 import { useState } from 'react';
 import { EXTRA_SPECTRUM_COLORS, SPECTRUM_COLORS, } from "../../chart/core/spectrumColor.js";
+import { useChromeT } from "../../i18n/ui/useT.js";
 /**
  * The chip that says what colour a spectrum is drawn in, and changes it.
  *
@@ -28,8 +29,9 @@ import { EXTRA_SPECTRUM_COLORS, SPECTRUM_COLORS, } from "../../chart/core/spectr
 export function SpectrumColorSwatch(props) {
     const { color, name, onPick } = props;
     const [isOpen, setIsOpen] = useState(false);
+    const t = useChromeT();
     function offer(offered) {
-        return (_jsx("button", { type: "button", title: offered, "aria-label": `Draw ${name} in ${offered}`, style: {
+        return (_jsx("button", { type: "button", title: offered, "aria-label": t('panel.drawIn', { name, color: offered }), style: {
                 ...(offered === color ? activeSwatchStyle : swatchStyle),
                 background: offered,
             }, onClick: () => {
@@ -43,7 +45,7 @@ export function SpectrumColorSwatch(props) {
     , { 
         // A handful of chips need no arrow pointing back at a chip of the same
         // size.
-        arrow: false, isOpen: isOpen, placement: "bottom-start", onInteraction: setIsOpen, content: _jsxs("div", { style: paletteStyle, children: [_jsx("div", { style: paletteRowStyle, children: SPECTRUM_COLORS.map(offer) }), _jsx("div", { style: paletteRowStyle, children: EXTRA_SPECTRUM_COLORS.map(offer) })] }), children: _jsx("button", { type: "button", title: "Draw this spectrum in another colour", "aria-label": `Colour of ${name}`, style: { ...swatchStyle, background: color } }) }));
+        arrow: false, isOpen: isOpen, placement: "bottom-start", onInteraction: setIsOpen, content: _jsxs("div", { style: paletteStyle, children: [_jsx("div", { style: paletteRowStyle, children: SPECTRUM_COLORS.map(offer) }), _jsx("div", { style: paletteRowStyle, children: EXTRA_SPECTRUM_COLORS.map(offer) })] }), children: _jsx("button", { type: "button", title: t('panel.changeColour'), "aria-label": t('panel.colourOf', { name }), style: { ...swatchStyle, background: color } }) }));
 }
 /**
  * A round chip rather than a square one: it is the mark the chart's own

package/lib/panel/ui/SpectrumColorSwatch.js.map

@@ -1 +1 @@
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package/lib/panel/ui/usePanelFolds.d.ts

@@ -0,0 +1,35 @@
+/** Which panels of a stack are folded, and the gestures that change that. */
+export interface PanelFolds {
+    /**
+     * Whether a panel shows its body.
+     * @param id - The panel.
+     * @returns False while it is folded away.
+     */
+    isOpen: (id: string) => boolean;
+    /**
+     * Fold a panel away, or unfold it.
+     * @param id - The panel.
+     * @param open - Whether it shows its body.
+     */
+    setOpen: (id: string, open: boolean) => void;
+    /** The one panel left unfolded among several, or null. */
+    focused: string | null;
+    /**
+     * Focus on a panel: unfold it and fold every other one, or, when it is
+     * already in focus, unfold them all again.
+     * @param id - The panel.
+     */
+    toggleFocus: (id: string) => void;
+}
+/**
+ * The folds of a stack of panels, kept by the stack rather than by each panel
+ * so that one panel can be focused — every other one folded — and the focus
+ * undone.
+ *
+ * A panel closed while folded comes back unfolded when it is opened again: a
+ * reader reopening a panel from the rail is asking to see it.
+ * @param openIds - The panels in the stack, in the order they are drawn.
+ * @returns The folds.
+ */
+export declare function usePanelFolds(openIds: readonly string[]): PanelFolds;
+//# sourceMappingURL=usePanelFolds.d.ts.map

package/lib/panel/ui/usePanelFolds.d.ts.map

@@ -0,0 +1 @@
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package/lib/panel/ui/usePanelFolds.js

@@ -0,0 +1,73 @@
+import { useState } from 'react';
+const NOTHING_FOLDED = new Set();
+/**
+ * The folds of a stack of panels, kept by the stack rather than by each panel
+ * so that one panel can be focused — every other one folded — and the focus
+ * undone.
+ *
+ * A panel closed while folded comes back unfolded when it is opened again: a
+ * reader reopening a panel from the rail is asking to see it.
+ * @param openIds - The panels in the stack, in the order they are drawn.
+ * @returns The folds.
+ */
+export function usePanelFolds(openIds) {
+    const [folded, setFolded] = useState(NOTHING_FOLDED);
+    const kept = keepOnly(folded, openIds);
+    if (kept !== folded)
+        setFolded(kept);
+    return {
+        isOpen: (id) => !kept.has(id),
+        setOpen: (id, open) => {
+            setFolded((previous) => {
+                if (previous.has(id) !== open)
+                    return previous;
+                const next = new Set(previous);
+                if (open)
+                    next.delete(id);
+                else
+                    next.add(id);
+                return next;
+            });
+        },
+        focused: focusedPanel(openIds, kept),
+        toggleFocus: (id) => {
+            setFolded(focusedPanel(openIds, kept) === id
+                ? NOTHING_FOLDED
+                : new Set(openIds.filter((other) => other !== id)));
+        },
+    };
+}
+/**
+ * The folds of the panels still in the stack.
+ * @param folded - The panels folded.
+ * @param openIds - The panels in the stack.
+ * @returns `folded` itself when every one of them is still in the stack.
+ */
+function keepOnly(folded, openIds) {
+    for (const id of folded) {
+        if (!openIds.includes(id)) {
+            return new Set(openIds.filter((open) => folded.has(open)));
+        }
+    }
+    return folded;
+}
+/**
+ * The panel in focus: the only one unfolded, when there is another to fold.
+ * @param openIds - The panels in the stack.
+ * @param folded - The panels folded.
+ * @returns The panel, or null.
+ */
+function focusedPanel(openIds, folded) {
+    if (openIds.length < 2)
+        return null;
+    let unfolded = null;
+    for (const id of openIds) {
+        if (folded.has(id))
+            continue;
+        if (unfolded !== null)
+            return null;
+        unfolded = id;
+    }
+    return unfolded;
+}
+//# sourceMappingURL=usePanelFolds.js.map

package/lib/panel/ui/usePanelFolds.js.map

@@ -0,0 +1 @@
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package/lib/shared/ui/FullscreenStage.d.ts

@@ -0,0 +1,43 @@
+/**
+ * A box that can fill the screen: the 3D canvas and its toolbars, a side panel.
+ *
+ * A box filling the screen hides everything outside it, and the popovers and
+ * tooltips of what it holds are portalled to `document.body`: while the box
+ * fills the screen they are portalled into it instead, the way react-science's
+ * `RootLayout` keeps its own menus visible. Otherwise the portal options of the
+ * page around the box are passed through untouched.
+ */
+import type { CSSProperties, ReactElement, ReactNode } from 'react';
+/** Whether a box fills the screen, and how to change that. */
+export interface StageFullscreen {
+    /** Whether the box fills the screen. */
+    active: boolean;
+    /** Fill the screen, or leave it. */
+    toggle: () => void;
+}
+/** Props of {@link FullscreenStage}. */
+export interface FullscreenStageProps {
+    /**
+     * Style of the box, or a function handed whether the box fills the screen,
+     * for a box shaped differently while it does.
+     */
+    style: CSSProperties | ((fillsScreen: boolean) => CSSProperties);
+    /**
+     * Called with the box once it is mounted, and with `null` once it is gone.
+     * It must keep its identity across renders.
+     * @default undefined
+     */
+    onStage?: (element: HTMLDivElement | null) => void;
+    /**
+     * What is drawn in the box, handed whether it fills the screen and the
+     * toggle, or `undefined` where the browser cannot fill the screen.
+     */
+    children: (fullscreen: StageFullscreen | undefined) => ReactNode;
+}
+/**
+ * The box, able to fill the screen.
+ * @param props - See {@link FullscreenStageProps}.
+ * @returns The box.
+ */
+export declare function FullscreenStage(props: FullscreenStageProps): ReactElement;
+//# sourceMappingURL=FullscreenStage.d.ts.map

package/lib/shared/ui/FullscreenStage.d.ts.map

@@ -0,0 +1 @@
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package/lib/shared/ui/FullscreenStage.js

@@ -0,0 +1,38 @@
+import { jsx as _jsx } from "react/jsx-runtime";
+/**
+ * A box that can fill the screen: the 3D canvas and its toolbars, a side panel.
+ *
+ * A box filling the screen hides everything outside it, and the popovers and
+ * tooltips of what it holds are portalled to `document.body`: while the box
+ * fills the screen they are portalled into it instead, the way react-science's
+ * `RootLayout` keeps its own menus visible. Otherwise the portal options of the
+ * page around the box are passed through untouched.
+ */
+import { PortalContext, PortalProvider } from '@blueprintjs/core';
+import { useCallback, useContext, useState } from 'react';
+import { FullScreenProvider, useFullscreen } from 'react-science/ui';
+import { canFillScreen } from "./canFillScreen.js";
+/**
+ * The box, able to fill the screen.
+ * @param props - See {@link FullscreenStageProps}.
+ * @returns The box.
+ */
+export function FullscreenStage(props) {
+    return (_jsx(FullScreenProvider, { children: (fullscreenRef) => _jsx(Stage, { ...props, fullscreenRef: fullscreenRef }) }));
+}
+function Stage(props) {
+    const { style, onStage, children, fullscreenRef } = props;
+    const { isFullScreen, toggle } = useFullscreen();
+    const portal = useContext(PortalContext);
+    const [canFill] = useState(canFillScreen);
+    const [stage, setStage] = useState(null);
+    const stageRef = useCallback((element) => {
+        fullscreenRef.current = element;
+        setStage(element);
+        onStage?.(element);
+    }, [fullscreenRef, onStage]);
+    // The provider is always there, so entering full screen changes a value
+    // rather than the tree, and what the box holds is never mounted again.
+    return (_jsx("div", { ref: stageRef, style: typeof style === 'function' ? style(isFullScreen) : style, children: _jsx(PortalProvider, { portalClassName: portal.portalClassName, portalContainer: isFullScreen && stage !== null ? stage : portal.portalContainer, children: children(canFill ? { active: isFullScreen, toggle } : undefined) }) }));
+}
+//# sourceMappingURL=FullscreenStage.js.map

package/lib/shared/ui/FullscreenStage.js.map

@@ -0,0 +1 @@
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package/lib/shared/ui/canFillScreen.d.ts

@@ -0,0 +1,7 @@
+/**
+ * Whether this browser lets a page fill the screen: neither an iPhone nor a
+ * frame without `allowfullscreen` does.
+ * @returns Whether `requestFullscreen` can succeed.
+ */
+export declare function canFillScreen(): boolean;
+//# sourceMappingURL=canFillScreen.d.ts.map

package/lib/shared/ui/canFillScreen.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"canFillScreen.d.ts","sourceRoot":"","sources":["../../../src/shared/ui/canFillScreen.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AACH,wBAAgB,aAAa,IAAI,OAAO,CAEvC"}

package/lib/shared/ui/canFillScreen.js

@@ -0,0 +1,9 @@
+/**
+ * Whether this browser lets a page fill the screen: neither an iPhone nor a
+ * frame without `allowfullscreen` does.
+ * @returns Whether `requestFullscreen` can succeed.
+ */
+export function canFillScreen() {
+    return typeof document !== 'undefined' && document.fullscreenEnabled;
+}
+//# sourceMappingURL=canFillScreen.js.map

package/lib/shared/ui/canFillScreen.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"canFillScreen.js","sourceRoot":"","sources":["../../../src/shared/ui/canFillScreen.ts"],"names":[],"mappings":"AAAA;;;;GAIG;AACH,MAAM,UAAU,aAAa;IAC3B,OAAO,OAAO,QAAQ,KAAK,WAAW,IAAI,QAAQ,CAAC,iBAAiB,CAAC;AACvE,CAAC"}

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

@@ -4,4 +4,7 @@ export type { HeaderButtonProps, MenuButtonProps } from './MenuButton.tsx';
 export { MenuButton } from './MenuButton.tsx';
 export type { ActionTooltipState, ActionTooltipTarget, } from './useActionTooltip.ts';
 export { ACTION_TOOLTIP_DELAY, useActionTooltip } from './useActionTooltip.ts';
+export { canFillScreen } from './canFillScreen.ts';
+export type { FullscreenStageProps, StageFullscreen, } from './FullscreenStage.tsx';
+export { FullscreenStage } from './FullscreenStage.tsx';
 //# sourceMappingURL=index.d.ts.map

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

@@ -1 +1 @@
-{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../src/shared/ui/index.ts"],"names":[],"mappings":"AAAA,YAAY,EAAE,kBAAkB,EAAE,MAAM,qBAAqB,CAAC;AAC9D,OAAO,EAAE,aAAa,EAAE,MAAM,qBAAqB,CAAC;AACpD,YAAY,EAAE,iBAAiB,EAAE,eAAe,EAAE,MAAM,kBAAkB,CAAC;AAC3E,OAAO,EAAE,UAAU,EAAE,MAAM,kBAAkB,CAAC;AAC9C,YAAY,EACV,kBAAkB,EAClB,mBAAmB,GACpB,MAAM,uBAAuB,CAAC;AAC/B,OAAO,EAAE,oBAAoB,EAAE,gBAAgB,EAAE,MAAM,uBAAuB,CAAC"}
+{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../src/shared/ui/index.ts"],"names":[],"mappings":"AAAA,YAAY,EAAE,kBAAkB,EAAE,MAAM,qBAAqB,CAAC;AAC9D,OAAO,EAAE,aAAa,EAAE,MAAM,qBAAqB,CAAC;AACpD,YAAY,EAAE,iBAAiB,EAAE,eAAe,EAAE,MAAM,kBAAkB,CAAC;AAC3E,OAAO,EAAE,UAAU,EAAE,MAAM,kBAAkB,CAAC;AAC9C,YAAY,EACV,kBAAkB,EAClB,mBAAmB,GACpB,MAAM,uBAAuB,CAAC;AAC/B,OAAO,EAAE,oBAAoB,EAAE,gBAAgB,EAAE,MAAM,uBAAuB,CAAC;AAC/E,OAAO,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AACnD,YAAY,EACV,oBAAoB,EACpB,eAAe,GAChB,MAAM,uBAAuB,CAAC;AAC/B,OAAO,EAAE,eAAe,EAAE,MAAM,uBAAuB,CAAC"}

package/lib/shared/ui/index.js

@@ -1,4 +1,6 @@
 export { ActionTooltip } from "./ActionTooltip.js";
 export { MenuButton } from "./MenuButton.js";
 export { ACTION_TOOLTIP_DELAY, useActionTooltip } from "./useActionTooltip.js";
+export { canFillScreen } from "./canFillScreen.js";
+export { FullscreenStage } from "./FullscreenStage.js";
 //# sourceMappingURL=index.js.map

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

@@ -1 +1 @@
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+{"version":3,"file":"index.js","sourceRoot":"","sources":["../../../src/shared/ui/index.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,aAAa,EAAE,MAAM,oBAAqB,CAAC;AAEpD,OAAO,EAAE,UAAU,EAAE,MAAM,iBAAkB,CAAC;AAK9C,OAAO,EAAE,oBAAoB,EAAE,gBAAgB,EAAE,MAAM,uBAAuB,CAAC;AAC/E,OAAO,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AAKnD,OAAO,EAAE,eAAe,EAAE,MAAM,sBAAuB,CAAC"}

package/lib/split/ui/splitPanes.d.ts

@@ -57,9 +57,9 @@ export interface SplitPanesProps extends SplitRange {
      */
     stackBelow?: number;
     /**
-     * The gutter each pane keeps beside the splitter, in pixels, so neither
-     * figure is read against its edge.
-     * @default 6
+     * The gutter each pane keeps beside the splitter, in pixels. The bar is
+     * already the separation, so a gutter only widens it into a band of page.
+     * @default 0
      */
     gutter?: number;
     /**

package/lib/split/ui/splitPanes.js

@@ -84,7 +84,7 @@ const STACK_ACROSS = 860;
  */
 const STACK_DOWN = 420;
 /** The gutter a pane keeps beside the splitter, in pixels. */
-const GUTTER = 6;
+const GUTTER = 0;
 /** The gap between the panes once they have stacked, in pixels. */
 const STACKED_GAP = 16;
 const STACK = {

package/lib/structure/core/structureNotations.d.ts

@@ -44,6 +44,12 @@ export interface StructureNotation {
      */
     block: boolean;
 }
+/**
+ * Notations the caller has already written, shown instead of the ones
+ * OpenChemLib would write. A drawing program's molfile keeps its
+ * abbreviations as superatoms, which a round trip through OpenChemLib drops.
+ */
+export type SuppliedNotations = Partial<Record<StructureNotationKind, string>>;
 /**
  * Write a structure every way the export dialog offers.
  *
@@ -51,7 +57,8 @@ export interface StructureNotation {
  * tautomer cannot always be canonized — comes back empty rather than taking
  * the rest of the list down with it.
  * @param molecule - The structure, as the editor handed it over. Not modified.
+ * @param supplied - Notations the caller wrote itself, used as they are.
  * @returns One entry per notation, in the order they are shown.
  */
-export declare function structureNotations(molecule: Molecule): StructureNotation[];
+export declare function structureNotations(molecule: Molecule, supplied?: SuppliedNotations): StructureNotation[];
 //# sourceMappingURL=structureNotations.d.ts.map

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

@@ -1 +1 @@
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+{"version":3,"file":"structureNotations.d.ts","sourceRoot":"","sources":["../../../src/structure/core/structureNotations.ts"],"names":[],"mappings":"AAAA;;;;;;;;;GASG;AAEH,OAAO,KAAK,EAAE,QAAQ,EAAE,MAAM,aAAa,CAAC;AAG5C,+DAA+D;AAC/D,MAAM,MAAM,qBAAqB,GAC7B,QAAQ,GACR,cAAc,GACd,cAAc,GACd,QAAQ,GACR,gBAAgB,GAChB,wBAAwB,CAAC;AAE7B,gDAAgD;AAChD,MAAM,WAAW,qBAAqB;IACpC,yEAAyE;IACzE,MAAM,EAAE,MAAM,CAAC;IACf,sCAAsC;IACtC,SAAS,EAAE,MAAM,CAAC;IAClB,8EAA8E;IAC9E,QAAQ,EAAE,MAAM,CAAC;CAClB;AAED,sCAAsC;AACtC,MAAM,WAAW,iBAAiB;IAChC,4BAA4B;IAC5B,IAAI,EAAE,qBAAqB,CAAC;IAC5B,sEAAsE;IACtE,KAAK,EAAE,MAAM,CAAC;IACd;;;;;OAKG;IACH,SAAS,EAAE,OAAO,CAAC;IACnB;;;OAGG;IACH,IAAI,CAAC,EAAE,qBAAqB,CAAC;IAC7B;;;OAGG;IACH,KAAK,EAAE,OAAO,CAAC;CAChB;AAED;;;;GAIG;AACH,MAAM,MAAM,iBAAiB,GAAG,OAAO,CAAC,MAAM,CAAC,qBAAqB,EAAE,MAAM,CAAC,CAAC,CAAC;AAK/E;;;;;;;;;GASG;AACH,wBAAgB,kBAAkB,CAChC,QAAQ,EAAE,QAAQ,EAClB,QAAQ,GAAE,iBAAsB,GAC/B,iBAAiB,EAAE,CA+CrB"}

package/lib/structure/core/structureNotations.js

@@ -18,41 +18,47 @@ const MOLFILE_TYPE = 'chemical/x-mdl-molfile';
  * tautomer cannot always be canonized — comes back empty rather than taking
  * the rest of the list down with it.
  * @param molecule - The structure, as the editor handed it over. Not modified.
+ * @param supplied - Notations the caller wrote itself, used as they are.
  * @returns One entry per notation, in the order they are shown.
  */
-export function structureNotations(molecule) {
-    const idCode = written(() => molecule.getIDCode());
+export function structureNotations(molecule, supplied = {}) {
+    const value = (kind, write) => supplied[kind] ?? written(write);
     return [
         {
             kind: 'smiles',
-            value: written(() => molecule.toIsomericSmiles()),
+            value: value('smiles', () => molecule.toIsomericSmiles()),
             canonical: false,
             block: false,
         },
         {
             kind: 'molfileV3000',
-            value: written(() => molecule.toMolfileV3()),
+            value: value('molfileV3000', () => molecule.toMolfileV3()),
             canonical: false,
             file: { suffix: '-v3000', extension: 'mol', mimeType: MOLFILE_TYPE },
             block: true,
         },
         {
             kind: 'molfileV2000',
-            value: written(() => molecule.toMolfile()),
+            value: value('molfileV2000', () => molecule.toMolfile()),
             canonical: false,
             file: { suffix: '-v2000', extension: 'mol', mimeType: MOLFILE_TYPE },
             block: true,
         },
-        { kind: 'idCode', value: idCode, canonical: true, block: false },
+        {
+            kind: 'idCode',
+            value: value('idCode', () => molecule.getIDCode()),
+            canonical: true,
+            block: false,
+        },
         {
             kind: 'noStereoIdCode',
-            value: written(() => CanonizerUtil.getIDCode(molecule, CanonizerUtil.NOSTEREO)),
+            value: value('noStereoIdCode', () => CanonizerUtil.getIDCode(molecule, CanonizerUtil.NOSTEREO)),
             canonical: true,
             block: false,
         },
         {
             kind: 'noStereoTautomerIdCode',
-            value: written(() => CanonizerUtil.getIDCode(molecule, CanonizerUtil.NOSTEREO_TAUTOMER)),
+            value: value('noStereoTautomerIdCode', () => CanonizerUtil.getIDCode(molecule, CanonizerUtil.NOSTEREO_TAUTOMER)),
             canonical: true,
             block: false,
         },

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

@@ -1 +1 @@
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+{"version":3,"file":"structureNotations.js","sourceRoot":"","sources":["../../../src/structure/core/structureNotations.ts"],"names":[],"mappings":"AAAA;;;;;;;;;GASG;AAGH,OAAO,EAAE,aAAa,EAAE,MAAM,aAAa,CAAC;AAqD5C,6DAA6D;AAC7D,MAAM,YAAY,GAAG,wBAAwB,CAAC;AAE9C;;;;;;;;;GASG;AACH,MAAM,UAAU,kBAAkB,CAChC,QAAkB,EAClB,WAA8B,EAAE;IAEhC,MAAM,KAAK,GAAG,CAAC,IAA2B,EAAE,KAAmB,EAAE,EAAE,CACjE,QAAQ,CAAC,IAAI,CAAC,IAAI,OAAO,CAAC,KAAK,CAAC,CAAC;IACnC,OAAO;QACL;YACE,IAAI,EAAE,QAAQ;YACd,KAAK,EAAE,KAAK,CAAC,QAAQ,EAAE,GAAG,EAAE,CAAC,QAAQ,CAAC,gBAAgB,EAAE,CAAC;YACzD,SAAS,EAAE,KAAK;YAChB,KAAK,EAAE,KAAK;SACb;QACD;YACE,IAAI,EAAE,cAAc;YACpB,KAAK,EAAE,KAAK,CAAC,cAAc,EAAE,GAAG,EAAE,CAAC,QAAQ,CAAC,WAAW,EAAE,CAAC;YAC1D,SAAS,EAAE,KAAK;YAChB,IAAI,EAAE,EAAE,MAAM,EAAE,QAAQ,EAAE,SAAS,EAAE,KAAK,EAAE,QAAQ,EAAE,YAAY,EAAE;YACpE,KAAK,EAAE,IAAI;SACZ;QACD;YACE,IAAI,EAAE,cAAc;YACpB,KAAK,EAAE,KAAK,CAAC,cAAc,EAAE,GAAG,EAAE,CAAC,QAAQ,CAAC,SAAS,EAAE,CAAC;YACxD,SAAS,EAAE,KAAK;YAChB,IAAI,EAAE,EAAE,MAAM,EAAE,QAAQ,EAAE,SAAS,EAAE,KAAK,EAAE,QAAQ,EAAE,YAAY,EAAE;YACpE,KAAK,EAAE,IAAI;SACZ;QACD;YACE,IAAI,EAAE,QAAQ;YACd,KAAK,EAAE,KAAK,CAAC,QAAQ,EAAE,GAAG,EAAE,CAAC,QAAQ,CAAC,SAAS,EAAE,CAAC;YAClD,SAAS,EAAE,IAAI;YACf,KAAK,EAAE,KAAK;SACb;QACD;YACE,IAAI,EAAE,gBAAgB;YACtB,KAAK,EAAE,KAAK,CAAC,gBAAgB,EAAE,GAAG,EAAE,CAClC,aAAa,CAAC,SAAS,CAAC,QAAQ,EAAE,aAAa,CAAC,QAAQ,CAAC,CAC1D;YACD,SAAS,EAAE,IAAI;YACf,KAAK,EAAE,KAAK;SACb;QACD;YACE,IAAI,EAAE,wBAAwB;YAC9B,KAAK,EAAE,KAAK,CAAC,wBAAwB,EAAE,GAAG,EAAE,CAC1C,aAAa,CAAC,SAAS,CAAC,QAAQ,EAAE,aAAa,CAAC,iBAAiB,CAAC,CACnE;YACD,SAAS,EAAE,IAAI;YACf,KAAK,EAAE,KAAK;SACb;KACF,CAAC;AACJ,CAAC;AAED;;;;GAIG;AACH,SAAS,OAAO,CAAC,KAAmB;IAClC,IAAI,CAAC;QACH,OAAO,KAAK,EAAE,CAAC;IACjB,CAAC;IAAC,MAAM,CAAC;QACP,OAAO,EAAE,CAAC;IACZ,CAAC;AACH,CAAC"}

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

@@ -6,6 +6,7 @@
  * this only when somebody asks to export something.
  */
 import type { ReactElement } from 'react';
+import type { SuppliedNotations } from '../core/structureNotations.ts';
 import type { StructureSourceInput } from '../core/structureSource.ts';
 /** What {@link StructureExportPanel} is handed. */
 export interface StructureExportPanelProps extends StructureSourceInput {
@@ -21,6 +22,13 @@ export interface StructureExportPanelProps extends StructureSourceInput {
      * @default false
      */
     fragment?: boolean;
+    /**
+     * Notations the caller wrote itself, shown and saved as they are instead of
+     * the ones OpenChemLib would write from the structure — a drawing program
+     * whose molfile keeps superatoms that a round trip would drop.
+     * @default {}
+     */
+    notations?: SuppliedNotations;
 }
 /**
  * Every notation of a drawn structure, and the picture of it.

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

@@ -1 +1 @@
-{"version":3,"file":"StructureExportPanel.d.ts","sourceRoot":"","sources":["../../../src/structure/ui/StructureExportPanel.tsx"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,KAAK,EAAiB,YAAY,EAAE,MAAM,OAAO,CAAC;AAUzD,OAAO,KAAK,EAAE,oBAAoB,EAAE,MAAM,4BAA4B,CAAC;AAMvE,mDAAmD;AACnD,MAAM,WAAW,yBAA0B,SAAQ,oBAAoB;IACrE;;;OAGG;IACH,IAAI,CAAC,EAAE,MAAM,CAAC;IACd;;;;;OAKG;IACH,QAAQ,CAAC,EAAE,OAAO,CAAC;CACpB;AAED;;;;;;;;;;GAUG;AACH,wBAAgB,oBAAoB,CAClC,KAAK,EAAE,yBAAyB,GAC/B,YAAY,CAqDd"}
+{"version":3,"file":"StructureExportPanel.d.ts","sourceRoot":"","sources":["../../../src/structure/ui/StructureExportPanel.tsx"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,KAAK,EAAiB,YAAY,EAAE,MAAM,OAAO,CAAC;AASzD,OAAO,KAAK,EAAE,iBAAiB,EAAE,MAAM,+BAA+B,CAAC;AAEvE,OAAO,KAAK,EAAE,oBAAoB,EAAE,MAAM,4BAA4B,CAAC;AAMvE,mDAAmD;AACnD,MAAM,WAAW,yBAA0B,SAAQ,oBAAoB;IACrE;;;OAGG;IACH,IAAI,CAAC,EAAE,MAAM,CAAC;IACd;;;;;OAKG;IACH,QAAQ,CAAC,EAAE,OAAO,CAAC;IACnB;;;;;OAKG;IACH,SAAS,CAAC,EAAE,iBAAiB,CAAC;CAC/B;AAED;;;;;;;;;;GAUG;AACH,wBAAgB,oBAAoB,CAClC,KAAK,EAAE,yBAAyB,GAC/B,YAAY,CA0Dd"}

package/lib/structure/ui/StructureExportPanel.js

@@ -23,9 +23,9 @@ import { StructurePicturePane } from "./StructurePicturePane.js";
  */
 export function StructureExportPanel(props) {
     const { idCode, coordinates, molfile, smiles } = props;
-    const { name = 'structure', fragment = false } = props;
+    const { name = 'structure', fragment = false, notations: supplied } = props;
     const t = useChromeT();
-    const read = useMemo(() => readStructure({ idCode, coordinates, molfile, smiles }, fragment), [idCode, coordinates, molfile, smiles, fragment]);
+    const read = useMemo(() => readStructure({ idCode, coordinates, molfile, smiles }, fragment, supplied), [idCode, coordinates, molfile, smiles, fragment, supplied]);
     if (read.kind !== 'read') {
         return (_jsx("p", { style: EMPTY_STYLE, children: read.kind === 'empty' ? t('structure.export.nothing') : read.message }));
     }
@@ -39,9 +39,10 @@ export function StructureExportPanel(props) {
  * Read the notation the caller handed over, and write every other one from it.
  * @param input - Whatever notations the caller has.
  * @param fragment - Whether the structure is a query fragment.
+ * @param supplied - Notations the caller wrote itself.
  * @returns The molecule and its notations, or why there are none.
  */
-function readStructure(input, fragment) {
+function readStructure(input, fragment, supplied) {
     const source = structureSource(input);
     if (source.kind === 'empty')
         return { kind: 'empty' };
@@ -54,7 +55,11 @@ function readStructure(input, fragment) {
             molecule.setFragment(true);
         if (molecule.getAllAtoms() === 0)
             return { kind: 'empty' };
-        return { kind: 'read', molecule, notations: structureNotations(molecule) };
+        return {
+            kind: 'read',
+            molecule,
+            notations: structureNotations(molecule, supplied),
+        };
     }
     catch (error) {
         return { kind: 'error', message: structureError(error).message };

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

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

@@ -30,6 +30,7 @@ export { StructureExportButton } from './StructureExportButton.tsx';
 export type { CardStructureProps } from './CardStructure.tsx';
 export { CardStructure } from './CardStructure.tsx';
 export type { StructureExportPanelProps } from './StructureExportPanel.tsx';
+export type { StructureNotationKind, SuppliedNotations, } from '../core/structureNotations.ts';
 export type { ToolbarFloorOptions } from './useToolbarFloor.ts';
 export { useToolbarFloor } from './useToolbarFloor.ts';
 export type { StructureDraft } from './useStructureDraft.ts';