react-cheminfo 0.23.0 → 0.24.0

package/README.md

@@ -21,8 +21,8 @@ normally depends on both.
 npm i react-cheminfo
 ```
 
-`react`, `react-dom`, `@blueprintjs/core` and `react-science` are peer
-dependencies: a site already has them, and a second copy of `react-science`
+`react` and `react-dom` (19 or later), `@blueprintjs/core` and `react-science`
+are peer dependencies: a site already has them, and a second copy of `react-science`
 would mean two Blueprint style trees in one page.
 
 ## Entry points
@@ -38,8 +38,10 @@ only when it drags a heavy dependency behind it.
 | `react-cheminfo/orbital`           | the 3D atomic-orbital viewer                      | React, molstar                                   |
 | `react-cheminfo/molecule3d`        | the 3D molecule viewer and its toolbar            | React, molstar                                   |
 | `react-cheminfo/structure`         | the structure editor and renderer                 | React, react-ocl, OCL                            |
+| `react-cheminfo/conformers`        | conformer generation, ranking and refinement      | OCL                                              |
 | `react-cheminfo/slides`            | the deck format and the slideshow player          | React, react-markdown                            |
 | `react-cheminfo/spectra`           | the spectra processing settings editors           | React; types only from spectra-processor, ml-pca |
+| `react-cheminfo/xtb`               | GFN2-xTB as a geometry relaxer                    | nothing on import; xtb-wasm on the first call    |
 | `react-cheminfo/styles/chrome.css` | the shared tokens and site-header stylesheet      | nothing                                          |
 | `react-cheminfo/styles/slides.css` | the deck stylesheet, themed on the site's colours | nothing                                          |
 
@@ -50,7 +52,17 @@ so a site that only wants the Tools menu downloads none of them, and a project
 that only prerenders installs neither React nor Vite. The Markdown stack of the
 slides (`react-markdown`, `rehype-raw`, `rehype-sanitize`, about 9 MB installed)
 is a regular dependency instead: it is small enough to always install, and a
-site that never imports `react-cheminfo/slides` bundles none of it.
+site that never imports `react-cheminfo/slides` bundles none of it. The same holds
+for `openchemlib`, which every function of `react-cheminfo/conformers` runs at
+module scope: a site that never imports that door bundles none of it.
+
+`react-cheminfo/xtb` is the door a page opens only when a visitor asks for a
+better number. `refineConformers` in
+`react-cheminfo/conformers` orchestrates a refinement against the
+framework-free `GeometryRelaxer` contract — which `react-cheminfo/core` owns,
+so the code choosing a relaxer loads neither openchemlib nor WebAssembly; `xtbRelaxer` from this subpath is the implementation, and it
+`import()`s `xtb-wasm` on the **first call**, so a site that offers refinement as
+an action still ships nothing extra to a visitor who never clicks it.
 
 `react-cheminfo/vite` is the one door with a split bill: `cheminfoPrerender`
 needs nothing beyond Vite's own plugin type, while `ogCardHtml` renders a mark
@@ -62,29 +74,30 @@ through a wildcard subpath exactly as `react-science` serves its own.
 
 ## What is in it
 
-| Area                       | `…/core`                                                                                                                                                                                                                                                | `…/ui`                                                                                                                                                                                  |
-| -------------------------- | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- |
-| **Site identity**          | `siteById`, `findSiteByHost`, `siteTokensCss`                                                                                                                                                                                                           | `SiteMark`, `Wordmark`, `SiteTheme`, `SiteTile`, `EcosystemButton`, `EcosystemLinks`                                                                                                    |
-| **Chrome**                 | —                                                                                                                                                                                                                                                       | `SiteHeader`, `SiteFooter`, `NavLink`, `NavMenuButton`, `MenuButton`, `useCompactHeader`                                                                                                |
-| **Citation**               | `formatCitation`, `formatCitations`, `citationSegments`, `downloadCitation`, `citedReferences`, `doiUrl`                                                                                                                                                | `CiteButton`, `CitationMenu`, `CitationPreview`                                                                                                                                         |
-| **Share & embed**          | `parseShareConfig`, `applyShareConfig`, `buildShareUrl`, `buildEmbedCode`, `isHidden`, `visibleShareParts`, `applySharePreset`, `findSharePreset`, the param codecs, `syncPreferencesWithUrl`, `applyPreferencesFromSearch`, `writePreferencesToSearch` | `ShareDialog`, `ShareButton`, `HiddenPartsProvider`, `PagePart`, `useIsHidden`                                                                                                          |
-| **Routing & head**         | `createTabRouter`, `readRoute`, `writeRoute`, `subscribeToRoute`, `adoptLegacyHashAddress`, `writeDocumentMeta`                                                                                                                                         | `useTabRoute`                                                                                                                                                                           |
-| **Indexing**               | `injectPageMeta`, `pageHeadTags`, `pageDocumentMeta`, `fill`, `PAGE_HEAD_MARKER`, `PAGE_BODY_MARKER`, `robotsTxt`, `sitemapXml`, `noscriptIndex`, `structuredDataScript`, `assertRoutes`, `routeFor`, `homeRoute`                                       | `cheminfoPrerender`, `ogCardHtml`, `OG_WIDTH`, `OG_HEIGHT` (all `/vite`)                                                                                                                |
-| **Pedagogy**               | `parseGlossaryMarkers`, `localStorageProgressStore`, `progressSummary`, `finishValidation`                                                                                                                                                              | `GlossaryText`, `SyntaxTooltip`, `HintLadder`, `ExerciseActions`, `ExerciseProgressHeader`, `TutorialStepStrip`, `ReferenceGrid`, `TestCaseList`                                        |
-| **Clipboard & files**      | `writeToClipboard`, `downloadBlob`, `downloadText`, `sanitizeFileName`, `toDelimited`, `readDelimited`, `downloadFigure`, `figureSvg`, `figurePng`, `figureSize`                                                                                        | `ClickToCopy`, `CopyButton`, `CopyableValue`, `CodeBlock`, `DelimitedTextDialog`, `FigureDownload`                                                                                      |
-| **Formatting & colour**    | `formatInteger`, `formatDecimal`, `formatBytes`, `pluralize`, `readableInk`, `contrastRatio`, `COLOR_SCALES`, `resolveColorScale`, `formatColorScale`, `colorAt`, `swatchAt`, `sampleScale`, `colorScaleGradient`, `rgbToHsv`                           | `ColorScaleLegend`, `ColorScaleSelect`, `ColorScaleEditor`, `ColorScaleBar`                                                                                                             |
-| **Widgets**                | `CREDITS`, `credits`                                                                                                                                                                                                                                    | `ErrorBoundary`, `CollapsibleSection`, `CapsuleFilter`, `HelpTooltip`, `CreditsList`                                                                                                    |
-| **Hooks & state**          | `createWorkerChannel`, `persistBucket`, `persistSignalBucket`                                                                                                                                                                                           | `useDebouncedValue`, `useContainerSize`, `useListKeyboardNavigation`, `useDisclosure`                                                                                                   |
-| **Chemistry**              | `atomicOrbitalsOf`, `configurationOf`, `classifyMolfile`, `readStructure`                                                                                                                                                                               | `AtomicOrbitalViewer` (`/orbital`), `StructureEditor`, `Structure` (`/structure`)                                                                                                       |
-| **Spectra**                | `FILTER_CATALOG`, `filterMenu`, `settingsProblems`, `normalizationFilters`, `addFilter`, `moveFilter`, `setFilterOption`, `principalComponentChoices`, `clampPrincipalComponents`, `EMPTY_SETTINGS` (all `/spectra`)                                    | `SpectraSettingsEditor`, `FilterChainEditor`, `PrincipalComponentSelect` (all `/spectra`)                                                                                               |
-| **About**                  | `resolveAbout`, `aboutProblems`                                                                                                                                                                                                                         | `AboutPage`                                                                                                                                                                             |
-| **Which build is running** | `formatBuiltAt`, `shortCommit`, `BuildInfo`                                                                                                                                                                                                             | `AboutBuild`, `cheminfoBuildInfo` (`/vite`)                                                                                                                                             |
-| **Slideshows**             | `parseTalk`, `splitDemoLinks`, `slideActionForKey`, `parseTalkOrigin`, `buildTalkManifest` (all `/slides`)                                                                                                                                              | `Slideshow`, `SlideView`, `TalkList`, `BackToSlides` (all `/slides`), `cheminfoTalks` (`/vite`)                                                                                         |
-| **Token guard**            | `findTokenViolations`                                                                                                                                                                                                                                   | `cheminfo-check-tokens` (the bin)                                                                                                                                                       |
-| **Figures**                | `chartScale`, `chartAxisScale`, `chartAxisTitle`, `chartShare`, `chartColumnExtent`, `chartBinCounts`, `chartSeriesColor`, `rowMatrix`, `stackedMatrix`, `emptiestCorner`, `placeOverlayCard`, `overlayMetrics`                                         | `ChartFrame`, `ChartAxis`, `TrackedLineChart`, `OverlayBar`, `OverlaySelect`, `OverlaySegmented`, `OverlayToggle`, `OverlayNumber`, `OverlayLegend`, `OverlayCaption`, `OverlayReadout` |
-| **Projections**            | `pcaResult`, `embeddingResult`, `projectionTabs`, `loadingProfiles`, `explainedShares`, `confidenceEllipse`, `projectEllipse`, `pointsInPolygon`, `resolveProjectionGroups`, `resolveProjectionShapes`, `PROJECTION_COPY`                               | `PcaViewer`, `ProjectionViewer`, `ScatterPlot`, `ScatterMatrix`                                                                                                                         |
-| **Parallel coordinates**   | `parallelAxisOf`, `parallelAxisLayouts`, `parallelIncludedMask`, `parallelKeptCount`, `parallelNearestRow`, `parallelSegmentAt`, `parallelBandAt`, `parallelRangeOf`, `parallelPalette`, `parallelColorSteps`, `paintParallelLines`                     | `ParallelCoordinates`                                                                                                                                                                   |
-| **Periodic table**         | `PERIODIC_ELEMENTS`, `elementBySymbol`, `elementByAtomicNumber`, `cellOf`, `placedElements`, `elementByArrowKey`, `categorySwatch`, `CATEGORY_LABELS`                                                                                                   | `PeriodicTable`, `ElementCell`, `CategoryLegend`                                                                                                                                        |
+| Area                       | `…/core`                                                                                                                                                                                                                                                                   | `…/ui`                                                                                                                                                                                  |
+| -------------------------- | -------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- | --------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------- |
+| **Site identity**          | `siteById`, `findSiteByHost`, `siteTokensCss`                                                                                                                                                                                                                              | `SiteMark`, `Wordmark`, `SiteTheme`, `SiteTile`, `EcosystemButton`, `EcosystemLinks`                                                                                                    |
+| **Chrome**                 | —                                                                                                                                                                                                                                                                          | `SiteHeader`, `SiteFooter`, `NavLink`, `NavMenuButton`, `MenuButton`, `useCompactHeader`                                                                                                |
+| **Citation**               | `formatCitation`, `formatCitations`, `citationSegments`, `downloadCitation`, `citedReferences`, `doiUrl`                                                                                                                                                                   | `CiteButton`, `CitationMenu`, `CitationPreview`                                                                                                                                         |
+| **Share & embed**          | `parseShareConfig`, `applyShareConfig`, `buildShareUrl`, `buildEmbedCode`, `isHidden`, `visibleShareParts`, `applySharePreset`, `findSharePreset`, the param codecs, `syncPreferencesWithUrl`, `applyPreferencesFromSearch`, `writePreferencesToSearch`                    | `ShareDialog`, `ShareButton`, `HiddenPartsProvider`, `PagePart`, `useIsHidden`                                                                                                          |
+| **Routing & head**         | `createTabRouter`, `readRoute`, `writeRoute`, `subscribeToRoute`, `adoptLegacyHashAddress`, `writeDocumentMeta`                                                                                                                                                            | `useTabRoute`                                                                                                                                                                           |
+| **Indexing**               | `injectPageMeta`, `pageHeadTags`, `pageDocumentMeta`, `fill`, `PAGE_HEAD_MARKER`, `PAGE_BODY_MARKER`, `robotsTxt`, `sitemapXml`, `noscriptIndex`, `structuredDataScript`, `assertRoutes`, `routeFor`, `homeRoute`                                                          | `cheminfoPrerender`, `ogCardHtml`, `OG_WIDTH`, `OG_HEIGHT` (all `/vite`)                                                                                                                |
+| **Pedagogy**               | `parseGlossaryMarkers`, `localStorageProgressStore`, `progressSummary`, `finishValidation`                                                                                                                                                                                 | `GlossaryText`, `SyntaxTooltip`, `HintLadder`, `ExerciseActions`, `ExerciseProgressHeader`, `TutorialStepStrip`, `ReferenceGrid`, `TestCaseList`                                        |
+| **Clipboard & files**      | `writeToClipboard`, `downloadBlob`, `downloadText`, `sanitizeFileName`, `toDelimited`, `readDelimited`, `downloadFigure`, `figureSvg`, `figurePng`, `figureSize`                                                                                                           | `ClickToCopy`, `CopyButton`, `CopyableValue`, `CodeBlock`, `DelimitedTextDialog`, `FigureDownload`                                                                                      |
+| **Formatting & colour**    | `formatInteger`, `formatDecimal`, `formatBytes`, `pluralize`, `readableInk`, `contrastRatio`, `COLOR_SCALES`, `resolveColorScale`, `formatColorScale`, `colorAt`, `swatchAt`, `sampleScale`, `colorScaleGradient`, `rgbToHsv`                                              | `ColorScaleLegend`, `ColorScaleSelect`, `ColorScaleEditor`, `ColorScaleBar`                                                                                                             |
+| **Widgets**                | `CREDITS`, `credits`                                                                                                                                                                                                                                                       | `ErrorBoundary`, `CollapsibleSection`, `CapsuleFilter`, `HelpTooltip`, `CreditsList`                                                                                                    |
+| **Hooks & state**          | `createWorkerChannel`, `persistBucket`, `persistSignalBucket`                                                                                                                                                                                                              | `useDebouncedValue`, `useContainerSize`, `useListKeyboardNavigation`, `useDisclosure`                                                                                                   |
+| **Chemistry**              | `atomicOrbitalsOf`, `configurationOf`, `classifyMolfile`, `readStructure`, `toMolfileExport`                                                                                                                                                                               | `AtomicOrbitalViewer` (`/orbital`), `StructureEditor`, `Structure` (`/structure`)                                                                                                       |
+| **Conformers**             | `generateConformers`, `continueConformers`, `refineConformers`, `conformerShape`, `isSameMinimum`, `rankByEnergy`, `minimiseConformer`, `DEFAULT_CONFORMER_OPTIONS`, `CONFORMER_STRATEGIES` (all `/conformers`); `GeometryRelaxer`, `readRelaxableGeometry`, `centredRmsd` | —                                                                                                                                                                                       |
+| **Spectra**                | `FILTER_CATALOG`, `filterMenu`, `settingsProblems`, `normalizationFilters`, `addFilter`, `moveFilter`, `setFilterOption`, `principalComponentChoices`, `clampPrincipalComponents`, `EMPTY_SETTINGS` (all `/spectra`)                                                       | `SpectraSettingsEditor`, `FilterChainEditor`, `PrincipalComponentSelect` (all `/spectra`)                                                                                               |
+| **About**                  | `resolveAbout`, `aboutProblems`                                                                                                                                                                                                                                            | `AboutPage`                                                                                                                                                                             |
+| **Which build is running** | `formatBuiltAt`, `shortCommit`, `BuildInfo`                                                                                                                                                                                                                                | `AboutBuild`, `cheminfoBuildInfo` (`/vite`)                                                                                                                                             |
+| **Slideshows**             | `parseTalk`, `splitDemoLinks`, `slideActionForKey`, `parseTalkOrigin`, `buildTalkManifest` (all `/slides`)                                                                                                                                                                 | `Slideshow`, `SlideView`, `TalkList`, `BackToSlides` (all `/slides`), `cheminfoTalks` (`/vite`)                                                                                         |
+| **Token guard**            | `findTokenViolations`                                                                                                                                                                                                                                                      | `cheminfo-check-tokens` (the bin)                                                                                                                                                       |
+| **Figures**                | `chartScale`, `chartAxisScale`, `chartAxisTitle`, `chartShare`, `chartColumnExtent`, `chartBinCounts`, `chartSeriesColor`, `rowMatrix`, `stackedMatrix`, `emptiestCorner`, `placeOverlayCard`, `overlayMetrics`                                                            | `ChartFrame`, `ChartAxis`, `TrackedLineChart`, `OverlayBar`, `OverlaySelect`, `OverlaySegmented`, `OverlayToggle`, `OverlayNumber`, `OverlayLegend`, `OverlayCaption`, `OverlayReadout` |
+| **Projections**            | `pcaResult`, `embeddingResult`, `projectionTabs`, `loadingProfiles`, `explainedShares`, `confidenceEllipse`, `projectEllipse`, `pointsInPolygon`, `resolveProjectionGroups`, `resolveProjectionShapes`, `PROJECTION_COPY`                                                  | `PcaViewer`, `ProjectionViewer`, `ScatterPlot`, `ScatterMatrix`                                                                                                                         |
+| **Parallel coordinates**   | `parallelAxisOf`, `parallelAxisLayouts`, `parallelIncludedMask`, `parallelKeptCount`, `parallelNearestRow`, `parallelSegmentAt`, `parallelBandAt`, `parallelRangeOf`, `parallelPalette`, `parallelColorSteps`, `paintParallelLines`                                        | `ParallelCoordinates`                                                                                                                                                                   |
+| **Periodic table**         | `PERIODIC_ELEMENTS`, `elementBySymbol`, `elementByAtomicNumber`, `cellOf`, `placedElements`, `elementByArrowKey`, `categorySwatch`, `CATEGORY_LABELS`                                                                                                                      | `PeriodicTable`, `ElementCell`, `CategoryLegend`                                                                                                                                        |
 
 Everything in that table is exported from `./core`, `./ui`, `./slides`,
 `./vite` or `./structure` and nothing else is: the sub-components a component is built

package/lib/chrome/ui/HeaderToggle.d.ts

@@ -0,0 +1,52 @@
+import type { ReactElement } from 'react';
+/** One value a {@link HeaderToggle} offers. */
+export interface HeaderToggleOption<TValue extends string = string> {
+    /** What picking it sets. */
+    value: TValue;
+    /**
+     * What the button reads. It sits in the bar beside every other value, so it
+     * is a mark rather than a sentence: `FR`, `°C`.
+     */
+    label: string;
+    /**
+     * What the pointer and a screen reader are told, e.g. `Français` behind
+     * `FR`.
+     * @default the label
+     */
+    title?: string;
+}
+/** Props of {@link HeaderToggle}. */
+export interface HeaderToggleProps<TValue extends string = string> {
+    /** What the row sets, e.g. `Language`: the name it is read by. */
+    label: string;
+    /** The values on offer, in the order they are shown. */
+    options: ReadonlyArray<HeaderToggleOption<TValue>>;
+    /** The value in force. */
+    value: TValue;
+    /** Called with the value picked. */
+    onChange: (value: TValue) => void;
+    /**
+     * Whether the bar has run out of room: the row is then the one button of the
+     * value in force, and a click advances to the next.
+     * @default false
+     */
+    compact?: boolean;
+    /**
+     * `data-testid` of the row; each button carries it suffixed by its value.
+     * @default undefined
+     */
+    testId?: string;
+}
+/**
+ * A setting of the site header shown as the values themselves, the one in
+ * force pressed — the language the page is written in, the scale a temperature
+ * is read on.
+ *
+ * It is a row of buttons rather than a menu: there are two or four values, all
+ * of them a mark wide, so a click sets one instead of opening a list to look
+ * through, and the bar says what is set without being asked.
+ * @param props - The values, the one in force, and what a click changes.
+ * @returns The row, or the single advancing button of a narrow bar.
+ */
+export declare function HeaderToggle<TValue extends string>(props: HeaderToggleProps<TValue>): ReactElement | null;
+//# sourceMappingURL=HeaderToggle.d.ts.map

package/lib/chrome/ui/HeaderToggle.d.ts.map

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package/lib/chrome/ui/HeaderToggle.js

@@ -0,0 +1,31 @@
+import { jsx as _jsx } from "react/jsx-runtime";
+import { Button, ButtonGroup } from '@blueprintjs/core';
+/**
+ * A setting of the site header shown as the values themselves, the one in
+ * force pressed — the language the page is written in, the scale a temperature
+ * is read on.
+ *
+ * It is a row of buttons rather than a menu: there are two or four values, all
+ * of them a mark wide, so a click sets one instead of opening a list to look
+ * through, and the bar says what is set without being asked.
+ * @param props - The values, the one in force, and what a click changes.
+ * @returns The row, or the single advancing button of a narrow bar.
+ */
+export function HeaderToggle(props) {
+    const { label, options, value, onChange, compact = false, testId } = props;
+    const index = options.findIndex((option) => option.value === value);
+    const current = options[index === -1 ? 0 : index];
+    if (current === undefined)
+        return null;
+    if (compact) {
+        const next = options[(options.indexOf(current) + 1) % options.length];
+        return (_jsx(Button, { variant: "minimal", className: "site-toggle site-toggle--compact", text: current.label, "aria-label": `${label}: ${current.title ?? current.label}`, title: `${label}: ${current.title ?? current.label}`, "data-testid": testId, onClick: () => {
+                if (next !== undefined)
+                    onChange(next.value);
+            } }));
+    }
+    return (_jsx(ButtonGroup, { className: "site-toggle", role: "group", "aria-label": label, children: options.map((option) => (_jsx(Button, { variant: "minimal", active: option.value === current.value, "aria-pressed": option.value === current.value, text: option.label, title: option.title ?? option.label, "data-testid": testId === undefined ? undefined : `${testId}-${option.value}`, onClick: () => {
+                onChange(option.value);
+            } }, option.value))) }));
+}
+//# sourceMappingURL=HeaderToggle.js.map

package/lib/chrome/ui/HeaderToggle.js.map

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

@@ -1,3 +1,5 @@
+export type { HeaderToggleOption, HeaderToggleProps } from './HeaderToggle.tsx';
+export { HeaderToggle } from './HeaderToggle.tsx';
 export type { NavItem } from './navItem.ts';
 export { isModifiedClick } from './navItem.ts';
 export type { NavLinkProps } from './NavLink.tsx';

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

@@ -1 +1 @@
-{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../src/chrome/ui/index.ts"],"names":[],"mappings":"AAAA,YAAY,EAAE,OAAO,EAAE,MAAM,cAAc,CAAC;AAG5C,OAAO,EAAE,eAAe,EAAE,MAAM,cAAc,CAAC;AAC/C,YAAY,EAAE,YAAY,EAAE,MAAM,eAAe,CAAC;AAClD,OAAO,EAAE,OAAO,EAAE,MAAM,eAAe,CAAC;AACxC,YAAY,EAAE,kBAAkB,EAAE,MAAM,qBAAqB,CAAC;AAC9D,OAAO,EAAE,aAAa,EAAE,MAAM,qBAAqB,CAAC;AACpD,YAAY,EAAE,eAAe,EAAE,MAAM,kBAAkB,CAAC;AACxD,OAAO,EAAE,UAAU,EAAE,MAAM,kBAAkB,CAAC;AAC9C,YAAY,EAAE,eAAe,EAAE,MAAM,kBAAkB,CAAC;AACxD,OAAO,EAAE,UAAU,EAAE,MAAM,kBAAkB,CAAC;AAC9C,YAAY,EAAE,uBAAuB,EAAE,MAAM,uBAAuB,CAAC;AACrE,OAAO,EAAE,gBAAgB,EAAE,MAAM,uBAAuB,CAAC"}
+{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../src/chrome/ui/index.ts"],"names":[],"mappings":"AAAA,YAAY,EAAE,kBAAkB,EAAE,iBAAiB,EAAE,MAAM,oBAAoB,CAAC;AAChF,OAAO,EAAE,YAAY,EAAE,MAAM,oBAAoB,CAAC;AAClD,YAAY,EAAE,OAAO,EAAE,MAAM,cAAc,CAAC;AAG5C,OAAO,EAAE,eAAe,EAAE,MAAM,cAAc,CAAC;AAC/C,YAAY,EAAE,YAAY,EAAE,MAAM,eAAe,CAAC;AAClD,OAAO,EAAE,OAAO,EAAE,MAAM,eAAe,CAAC;AACxC,YAAY,EAAE,kBAAkB,EAAE,MAAM,qBAAqB,CAAC;AAC9D,OAAO,EAAE,aAAa,EAAE,MAAM,qBAAqB,CAAC;AACpD,YAAY,EAAE,eAAe,EAAE,MAAM,kBAAkB,CAAC;AACxD,OAAO,EAAE,UAAU,EAAE,MAAM,kBAAkB,CAAC;AAC9C,YAAY,EAAE,eAAe,EAAE,MAAM,kBAAkB,CAAC;AACxD,OAAO,EAAE,UAAU,EAAE,MAAM,kBAAkB,CAAC;AAC9C,YAAY,EAAE,uBAAuB,EAAE,MAAM,uBAAuB,CAAC;AACrE,OAAO,EAAE,gBAAgB,EAAE,MAAM,uBAAuB,CAAC"}

package/lib/chrome/ui/index.js

@@ -1,3 +1,4 @@
+export { HeaderToggle } from "./HeaderToggle.js";
 // A site drawing its own link needs the same reading of a click the shared nav
 // items use: a middle click or a modified one belongs to the browser.
 export { isModifiedClick } from "./navItem.js";

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

@@ -1 +1 @@
-{"version":3,"file":"index.js","sourceRoot":"","sources":["../../../src/chrome/ui/index.ts"],"names":[],"mappings":"AACA,+EAA+E;AAC/E,sEAAsE;AACtE,OAAO,EAAE,eAAe,EAAE,MAAM,cAAc,CAAC;AAE/C,OAAO,EAAE,OAAO,EAAE,MAAM,cAAe,CAAC;AAExC,OAAO,EAAE,aAAa,EAAE,MAAM,oBAAqB,CAAC;AAEpD,OAAO,EAAE,UAAU,EAAE,MAAM,iBAAkB,CAAC;AAE9C,OAAO,EAAE,UAAU,EAAE,MAAM,iBAAkB,CAAC;AAE9C,OAAO,EAAE,gBAAgB,EAAE,MAAM,uBAAuB,CAAC"}
+{"version":3,"file":"index.js","sourceRoot":"","sources":["../../../src/chrome/ui/index.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,YAAY,EAAE,MAAM,mBAAoB,CAAC;AAElD,+EAA+E;AAC/E,sEAAsE;AACtE,OAAO,EAAE,eAAe,EAAE,MAAM,cAAc,CAAC;AAE/C,OAAO,EAAE,OAAO,EAAE,MAAM,cAAe,CAAC;AAExC,OAAO,EAAE,aAAa,EAAE,MAAM,oBAAqB,CAAC;AAEpD,OAAO,EAAE,UAAU,EAAE,MAAM,iBAAkB,CAAC;AAE9C,OAAO,EAAE,UAAU,EAAE,MAAM,iBAAkB,CAAC;AAE9C,OAAO,EAAE,gBAAgB,EAAE,MAAM,uBAAuB,CAAC"}

package/lib/citation/core/gfn2Paper.d.ts

@@ -0,0 +1,10 @@
+import type { Reference } from './reference.ts';
+import type { CitedWork } from './works.ts';
+/**
+ * The paper that defines GFN2-xTB: the semi-empirical tight-binding method, its
+ * multipole electrostatics and its D4 dispersion.
+ */
+export declare const GFN2_XTB_PAPER: Reference;
+/** GFN2-xTB, for a site that computes an energy or a geometry with it. */
+export declare const GFN2_XTB_WORK: CitedWork;
+//# sourceMappingURL=gfn2Paper.d.ts.map

package/lib/citation/core/gfn2Paper.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"gfn2Paper.d.ts","sourceRoot":"","sources":["../../../src/citation/core/gfn2Paper.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,EAAE,SAAS,EAAE,MAAM,gBAAgB,CAAC;AAChD,OAAO,KAAK,EAAE,SAAS,EAAE,MAAM,YAAY,CAAC;AAE5C;;;GAGG;AACH,eAAO,MAAM,cAAc,EAAE,SAiB5B,CAAC;AAEF,0EAA0E;AAC1E,eAAO,MAAM,aAAa,EAAE,SAI3B,CAAC"}

package/lib/citation/core/gfn2Paper.js

@@ -0,0 +1,28 @@
+/**
+ * The paper that defines GFN2-xTB: the semi-empirical tight-binding method, its
+ * multipole electrostatics and its D4 dispersion.
+ */
+export const GFN2_XTB_PAPER = {
+    authors: [
+        { given: 'C.', family: 'Bannwarth' },
+        { given: 'S.', family: 'Ehlert' },
+        { given: 'S.', family: 'Grimme' },
+    ],
+    title: 'GFN2-xTB — an accurate and broadly parametrized self-consistent tight-binding quantum chemical method with multipole electrostatics and density-dependent dispersion contributions',
+    journal: 'Journal of Chemical Theory and Computation',
+    journalAbbreviation: 'J. Chem. Theory Comput.',
+    year: 2019,
+    volume: '15',
+    issue: '3',
+    firstPage: '1652',
+    lastPage: '1671',
+    doi: '10.1021/acs.jctc.8b01176',
+    publisher: 'American Chemical Society',
+};
+/** GFN2-xTB, for a site that computes an energy or a geometry with it. */
+export const GFN2_XTB_WORK = {
+    reference: GFN2_XTB_PAPER,
+    what: 'GFN2-xTB',
+    note: 'Cite it for the method behind every refined geometry and energy.',
+};
+//# sourceMappingURL=gfn2Paper.js.map

package/lib/citation/core/gfn2Paper.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"gfn2Paper.js","sourceRoot":"","sources":["../../../src/citation/core/gfn2Paper.ts"],"names":[],"mappings":"AAGA;;;GAGG;AACH,MAAM,CAAC,MAAM,cAAc,GAAc;IACvC,OAAO,EAAE;QACP,EAAE,KAAK,EAAE,IAAI,EAAE,MAAM,EAAE,WAAW,EAAE;QACpC,EAAE,KAAK,EAAE,IAAI,EAAE,MAAM,EAAE,QAAQ,EAAE;QACjC,EAAE,KAAK,EAAE,IAAI,EAAE,MAAM,EAAE,QAAQ,EAAE;KAClC;IACD,KAAK,EACH,oLAAoL;IACtL,OAAO,EAAE,4CAA4C;IACrD,mBAAmB,EAAE,yBAAyB;IAC9C,IAAI,EAAE,IAAI;IACV,MAAM,EAAE,IAAI;IACZ,KAAK,EAAE,GAAG;IACV,SAAS,EAAE,MAAM;IACjB,QAAQ,EAAE,MAAM;IAChB,GAAG,EAAE,0BAA0B;IAC/B,SAAS,EAAE,2BAA2B;CACvC,CAAC;AAEF,0EAA0E;AAC1E,MAAM,CAAC,MAAM,aAAa,GAAc;IACtC,SAAS,EAAE,cAAc;IACzB,IAAI,EAAE,UAAU;IAChB,IAAI,EAAE,kEAAkE;CACzE,CAAC"}

package/lib/citation/core/index.d.ts

@@ -2,6 +2,7 @@ export { copyCitation, copyCitations } from './clipboard.ts';
 export { downloadCitation, downloadCitations } from './download.ts';
 export type { CitationDownload, CitationFormat, CitationFormatId, } from './formats.ts';
 export { CITATION_DOWNLOADS, CITATION_FORMATS, DEFAULT_CITATION_STYLE, citationFilename, formatCitation, } from './formats.ts';
+export { GFN2_XTB_PAPER, GFN2_XTB_WORK } from './gfn2Paper.ts';
 export { OPENCHEMLIB_PAPER, OPENCHEMLIB_WORK } from './openchemlibPaper.ts';
 export { PLATFORM_PAPER, PLATFORM_WORK } from './platformPaper.ts';
 export type { Reference, ReferenceAuthor } from './reference.ts';

package/lib/citation/core/index.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../src/citation/core/index.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,YAAY,EAAE,aAAa,EAAE,MAAM,gBAAgB,CAAC;AAC7D,OAAO,EAAE,gBAAgB,EAAE,iBAAiB,EAAE,MAAM,eAAe,CAAC;AACpE,YAAY,EACV,gBAAgB,EAChB,cAAc,EACd,gBAAgB,GACjB,MAAM,cAAc,CAAC;AACtB,OAAO,EACL,kBAAkB,EAClB,gBAAgB,EAChB,sBAAsB,EACtB,gBAAgB,EAChB,cAAc,GACf,MAAM,cAAc,CAAC;AACtB,OAAO,EAAE,iBAAiB,EAAE,gBAAgB,EAAE,MAAM,uBAAuB,CAAC;AAC5E,OAAO,EAAE,cAAc,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AACnE,YAAY,EAAE,SAAS,EAAE,eAAe,EAAE,MAAM,gBAAgB,CAAC;AACjE,OAAO,EAAE,MAAM,EAAE,MAAM,gBAAgB,CAAC;AACxC,YAAY,EACV,eAAe,EACf,aAAa,EACb,eAAe,GAChB,MAAM,eAAe,CAAC;AACvB,OAAO,EAAE,eAAe,EAAE,gBAAgB,EAAE,MAAM,eAAe,CAAC;AAClE,OAAO,EAAE,cAAc,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AACnE,YAAY,EAAE,SAAS,EAAE,MAAM,YAAY,CAAC;AAC5C,OAAO,EACL,iBAAiB,EACjB,eAAe,EACf,eAAe,GAChB,MAAM,YAAY,CAAC"}
+{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../src/citation/core/index.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,YAAY,EAAE,aAAa,EAAE,MAAM,gBAAgB,CAAC;AAC7D,OAAO,EAAE,gBAAgB,EAAE,iBAAiB,EAAE,MAAM,eAAe,CAAC;AACpE,YAAY,EACV,gBAAgB,EAChB,cAAc,EACd,gBAAgB,GACjB,MAAM,cAAc,CAAC;AACtB,OAAO,EACL,kBAAkB,EAClB,gBAAgB,EAChB,sBAAsB,EACtB,gBAAgB,EAChB,cAAc,GACf,MAAM,cAAc,CAAC;AACtB,OAAO,EAAE,cAAc,EAAE,aAAa,EAAE,MAAM,gBAAgB,CAAC;AAC/D,OAAO,EAAE,iBAAiB,EAAE,gBAAgB,EAAE,MAAM,uBAAuB,CAAC;AAC5E,OAAO,EAAE,cAAc,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AACnE,YAAY,EAAE,SAAS,EAAE,eAAe,EAAE,MAAM,gBAAgB,CAAC;AACjE,OAAO,EAAE,MAAM,EAAE,MAAM,gBAAgB,CAAC;AACxC,YAAY,EACV,eAAe,EACf,aAAa,EACb,eAAe,GAChB,MAAM,eAAe,CAAC;AACvB,OAAO,EAAE,eAAe,EAAE,gBAAgB,EAAE,MAAM,eAAe,CAAC;AAClE,OAAO,EAAE,cAAc,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AACnE,YAAY,EAAE,SAAS,EAAE,MAAM,YAAY,CAAC;AAC5C,OAAO,EACL,iBAAiB,EACjB,eAAe,EACf,eAAe,GAChB,MAAM,YAAY,CAAC"}

package/lib/citation/core/index.js

@@ -1,6 +1,7 @@
 export { copyCitation, copyCitations } from "./clipboard.js";
 export { downloadCitation, downloadCitations } from "./download.js";
 export { CITATION_DOWNLOADS, CITATION_FORMATS, DEFAULT_CITATION_STYLE, citationFilename, formatCitation, } from "./formats.js";
+export { GFN2_XTB_PAPER, GFN2_XTB_WORK } from "./gfn2Paper.js";
 export { OPENCHEMLIB_PAPER, OPENCHEMLIB_WORK } from "./openchemlibPaper.js";
 export { PLATFORM_PAPER, PLATFORM_WORK } from "./platformPaper.js";
 export { doiUrl } from "./reference.js";

package/lib/citation/core/index.js.map

@@ -1 +1 @@
-{"version":3,"file":"index.js","sourceRoot":"","sources":["../../../src/citation/core/index.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,YAAY,EAAE,aAAa,EAAE,MAAM,gBAAgB,CAAC;AAC7D,OAAO,EAAE,gBAAgB,EAAE,iBAAiB,EAAE,MAAM,eAAe,CAAC;AAMpE,OAAO,EACL,kBAAkB,EAClB,gBAAgB,EAChB,sBAAsB,EACtB,gBAAgB,EAChB,cAAc,GACf,MAAM,cAAc,CAAC;AACtB,OAAO,EAAE,iBAAiB,EAAE,gBAAgB,EAAE,MAAM,uBAAuB,CAAC;AAC5E,OAAO,EAAE,cAAc,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AAEnE,OAAO,EAAE,MAAM,EAAE,MAAM,gBAAgB,CAAC;AAMxC,OAAO,EAAE,eAAe,EAAE,gBAAgB,EAAE,MAAM,eAAe,CAAC;AAClE,OAAO,EAAE,cAAc,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AAEnE,OAAO,EACL,iBAAiB,EACjB,eAAe,EACf,eAAe,GAChB,MAAM,YAAY,CAAC"}
+{"version":3,"file":"index.js","sourceRoot":"","sources":["../../../src/citation/core/index.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,YAAY,EAAE,aAAa,EAAE,MAAM,gBAAgB,CAAC;AAC7D,OAAO,EAAE,gBAAgB,EAAE,iBAAiB,EAAE,MAAM,eAAe,CAAC;AAMpE,OAAO,EACL,kBAAkB,EAClB,gBAAgB,EAChB,sBAAsB,EACtB,gBAAgB,EAChB,cAAc,GACf,MAAM,cAAc,CAAC;AACtB,OAAO,EAAE,cAAc,EAAE,aAAa,EAAE,MAAM,gBAAgB,CAAC;AAC/D,OAAO,EAAE,iBAAiB,EAAE,gBAAgB,EAAE,MAAM,uBAAuB,CAAC;AAC5E,OAAO,EAAE,cAAc,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AAEnE,OAAO,EAAE,MAAM,EAAE,MAAM,gBAAgB,CAAC;AAMxC,OAAO,EAAE,eAAe,EAAE,gBAAgB,EAAE,MAAM,eAAe,CAAC;AAClE,OAAO,EAAE,cAAc,EAAE,aAAa,EAAE,MAAM,oBAAoB,CAAC;AAEnE,OAAO,EACL,iBAAiB,EACjB,eAAe,EACf,eAAe,GAChB,MAAM,YAAY,CAAC"}

package/lib/clipboard/ui/ClickToCopy.d.ts

@@ -9,7 +9,7 @@ export interface ClickToCopyProps {
      * function is called only when the value is clicked.
      */
     value: ClipboardContent | (() => ClipboardContent);
-    /** What is shown; the pointer turns into the copy cursor over it. */
+    /** What is shown; the pointer turns into a clipboard over it. */
     children: ReactNode;
     /**
      * What the value is, named in the hover title: `Copy the SMILES (C=CC=O)`.
@@ -31,9 +31,10 @@ export interface ClickToCopyProps {
      */
     as?: ClickToCopyElement;
     /**
-     * Whether the value is a tab stop and a button of its own, with its glyph.
-     * Off when a copy button beside it already copies the same value, so the
-     * keyboard and a screen reader meet one control, and the eye one glyph.
+     * Whether the value is a tab stop and a button of its own, with the glyph a
+     * keyboard is shown instead of the cursor. Off when a copy button beside it
+     * already copies the same value, so the keyboard and a screen reader meet
+     * one control.
      * @default true
      */
     focusable?: boolean;
@@ -57,9 +58,9 @@ export interface ClickToCopyProps {
  * A value that is copied by clicking it.
  *
  * Text in a tool is not selectable — a drag across a viewer must not paint the
- * page — so what is worth taking away is copied this way instead: the copy
- * cursor, a tint and a clipboard glyph announce it on hover, a click or `Enter`
- * puts it on the clipboard, and a tick confirms it. The click stops there, so
+ * page — so what is worth taking away is copied this way instead: a cursor
+ * carrying a clipboard and a tint announce it on hover, a click or `Enter` puts
+ * it on the clipboard, and a tick confirms it. The click stops there, so
  * a value inside a clickable row copies without also opening the row, and a
  * link or a button nested in the value keeps its own click.
  * @param props - See {@link ClickToCopyProps}.

package/lib/clipboard/ui/ClickToCopy.d.ts.map

@@ -1 +1 @@
-{"version":3,"file":"ClickToCopy.d.ts","sourceRoot":"","sources":["../../../src/clipboard/ui/ClickToCopy.tsx"],"names":[],"mappings":"AACA,OAAO,KAAK,EACV,aAAa,EAGb,YAAY,EACZ,SAAS,EACV,MAAM,OAAO,CAAC;AAIf,OAAO,KAAK,EAAE,gBAAgB,EAAE,MAAM,6BAA6B,CAAC;AAKpE,oFAAoF;AACpF,MAAM,MAAM,kBAAkB,GAAG,MAAM,GAAG,MAAM,GAAG,KAAK,GAAG,IAAI,GAAG,IAAI,CAAC;AAEvE,yDAAyD;AACzD,MAAM,WAAW,gBAAgB;IAC/B;;;OAGG;IACH,KAAK,EAAE,gBAAgB,GAAG,CAAC,MAAM,gBAAgB,CAAC,CAAC;IACnD,qEAAqE;IACrE,QAAQ,EAAE,SAAS,CAAC;IACpB;;;OAGG;IACH,KAAK,CAAC,EAAE,MAAM,CAAC;IACf;;;OAGG;IACH,KAAK,CAAC,EAAE,MAAM,CAAC;IACf;;;;;;;OAOG;IACH,EAAE,CAAC,EAAE,kBAAkB,CAAC;IACxB;;;;;OAKG;IACH,SAAS,CAAC,EAAE,OAAO,CAAC;IACpB;;;OAGG;IACH,QAAQ,CAAC,EAAE,OAAO,CAAC;IACnB;;;OAGG;IACH,SAAS,CAAC,EAAE,MAAM,CAAC;IACnB;;;OAGG;IACH,KAAK,CAAC,EAAE,aAAa,CAAC;CACvB;AAYD;;;;;;;;;;;GAWG;AACH,wBAAgB,WAAW,CAAC,KAAK,EAAE,gBAAgB,GAAG,YAAY,CAwEjE"}
+{"version":3,"file":"ClickToCopy.d.ts","sourceRoot":"","sources":["../../../src/clipboard/ui/ClickToCopy.tsx"],"names":[],"mappings":"AACA,OAAO,KAAK,EACV,aAAa,EAGb,YAAY,EACZ,SAAS,EACV,MAAM,OAAO,CAAC;AAIf,OAAO,KAAK,EAAE,gBAAgB,EAAE,MAAM,6BAA6B,CAAC;AAKpE,oFAAoF;AACpF,MAAM,MAAM,kBAAkB,GAAG,MAAM,GAAG,MAAM,GAAG,KAAK,GAAG,IAAI,GAAG,IAAI,CAAC;AAEvE,yDAAyD;AACzD,MAAM,WAAW,gBAAgB;IAC/B;;;OAGG;IACH,KAAK,EAAE,gBAAgB,GAAG,CAAC,MAAM,gBAAgB,CAAC,CAAC;IACnD,iEAAiE;IACjE,QAAQ,EAAE,SAAS,CAAC;IACpB;;;OAGG;IACH,KAAK,CAAC,EAAE,MAAM,CAAC;IACf;;;OAGG;IACH,KAAK,CAAC,EAAE,MAAM,CAAC;IACf;;;;;;;OAOG;IACH,EAAE,CAAC,EAAE,kBAAkB,CAAC;IACxB;;;;;;OAMG;IACH,SAAS,CAAC,EAAE,OAAO,CAAC;IACpB;;;OAGG;IACH,QAAQ,CAAC,EAAE,OAAO,CAAC;IACnB;;;OAGG;IACH,SAAS,CAAC,EAAE,MAAM,CAAC;IACnB;;;OAGG;IACH,KAAK,CAAC,EAAE,aAAa,CAAC;CACvB;AAYD;;;;;;;;;;;GAWG;AACH,wBAAgB,WAAW,CAAC,KAAK,EAAE,gBAAgB,GAAG,YAAY,CAwEjE"}

package/lib/clipboard/ui/ClickToCopy.js

@@ -14,9 +14,9 @@ const NESTED_CONTROL = 'a[href], button, input, select, textarea, summary, label
  * A value that is copied by clicking it.
  *
  * Text in a tool is not selectable — a drag across a viewer must not paint the
- * page — so what is worth taking away is copied this way instead: the copy
- * cursor, a tint and a clipboard glyph announce it on hover, a click or `Enter`
- * puts it on the clipboard, and a tick confirms it. The click stops there, so
+ * page — so what is worth taking away is copied this way instead: a cursor
+ * carrying a clipboard and a tint announce it on hover, a click or `Enter` puts
+ * it on the clipboard, and a tick confirms it. The click stops there, so
  * a value inside a clickable row copies without also opening the row, and a
  * link or a button nested in the value keeps its own click.
  * @param props - See {@link ClickToCopyProps}.

package/lib/clipboard/ui/ClickToCopy.js.map

@@ -1 +1 @@
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package/lib/conformers.d.ts

@@ -0,0 +1,27 @@
+/**
+ * Conformers of a structure: generated, MMFF94-ranked, duplicate minima
+ * dropped, and refined against a `GeometryRelaxer`.
+ *
+ * Its own door because every step runs openchemlib, and `react-cheminfo/core`
+ * costs nothing on import. The relaxer contract itself, and the coordinates a
+ * relaxer reads and writes, stay in `react-cheminfo/core`: the code that
+ * orchestrates a refinement needs neither openchemlib nor WebAssembly.
+ */
+export type { Conformer, ConformerLimits, ConformerRanking, ConformerSet, StopReason, } from './structure/core/conformers.ts';
+export { continueConformers, generateConformers, strategyConstant, } from './structure/core/conformers.ts';
+export type { ConformerRefinement, ConformerSetRefinement, RefineConformersOptions, } from './structure/core/conformerRefine.ts';
+export { REFINED_RANKING, REFINED_SAME_ENERGY_TOLERANCE, refineConformers, } from './structure/core/conformerRefine.ts';
+export type { RefinedMinimum, RefinedRanking, } from './structure/core/conformerRefineRank.ts';
+export { isRefinedDuplicate, rankByRefinedEnergy, } from './structure/core/conformerRefineRank.ts';
+export type { RankedConformer } from './structure/core/conformerMinimise.ts';
+export { minimiseConformer, rankByEnergy, } from './structure/core/conformerMinimise.ts';
+export type { KeptConformer } from './structure/core/conformerMinimum.ts';
+export { SAME_CHIRALITY_TOLERANCE, SAME_ENERGY_TOLERANCE, SAME_SHAPE_TOLERANCE, isKeptMinimum, isSameMinimum, isSameShape, minimisedShapes, } from './structure/core/conformerMinimum.ts';
+export type { ConformerOptions, ConformerStrategy, MinimisationAlgorithm, } from './structure/core/conformerOptions.ts';
+export { CONFORMER_STRATEGIES, DEFAULT_CONFORMER_OPTIONS, MINIMISATION_ALGORITHMS, MINIMISATION_LABELS, ROTATABLE_BOND_WARNING, STRATEGY_DETAILS, STRATEGY_LABELS, isConformerStrategy, isMinimisationAlgorithm, sameConformerOptions, } from './structure/core/conformerOptions.ts';
+export type { ConformerSession } from './structure/core/conformerSession.ts';
+export { keepConformerSession, openConformerSession, readPotentialCount, } from './structure/core/conformerSession.ts';
+export type { ConformerShape, PrincipalMoments, } from './structure/core/conformerShape.ts';
+export { conformerShape, hasFiniteCoordinates, } from './structure/core/conformerShape.ts';
+export { registerResources } from './structure/core/oclResources.ts';
+//# sourceMappingURL=conformers.d.ts.map

package/lib/conformers.d.ts.map

@@ -0,0 +1 @@
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package/lib/conformers.js

@@ -0,0 +1,19 @@
+/**
+ * Conformers of a structure: generated, MMFF94-ranked, duplicate minima
+ * dropped, and refined against a `GeometryRelaxer`.
+ *
+ * Its own door because every step runs openchemlib, and `react-cheminfo/core`
+ * costs nothing on import. The relaxer contract itself, and the coordinates a
+ * relaxer reads and writes, stay in `react-cheminfo/core`: the code that
+ * orchestrates a refinement needs neither openchemlib nor WebAssembly.
+ */
+export { continueConformers, generateConformers, strategyConstant, } from "./structure/core/conformers.js";
+export { REFINED_RANKING, REFINED_SAME_ENERGY_TOLERANCE, refineConformers, } from "./structure/core/conformerRefine.js";
+export { isRefinedDuplicate, rankByRefinedEnergy, } from "./structure/core/conformerRefineRank.js";
+export { minimiseConformer, rankByEnergy, } from "./structure/core/conformerMinimise.js";
+export { SAME_CHIRALITY_TOLERANCE, SAME_ENERGY_TOLERANCE, SAME_SHAPE_TOLERANCE, isKeptMinimum, isSameMinimum, isSameShape, minimisedShapes, } from "./structure/core/conformerMinimum.js";
+export { CONFORMER_STRATEGIES, DEFAULT_CONFORMER_OPTIONS, MINIMISATION_ALGORITHMS, MINIMISATION_LABELS, ROTATABLE_BOND_WARNING, STRATEGY_DETAILS, STRATEGY_LABELS, isConformerStrategy, isMinimisationAlgorithm, sameConformerOptions, } from "./structure/core/conformerOptions.js";
+export { keepConformerSession, openConformerSession, readPotentialCount, } from "./structure/core/conformerSession.js";
+export { conformerShape, hasFiniteCoordinates, } from "./structure/core/conformerShape.js";
+export { registerResources } from "./structure/core/oclResources.js";
+//# sourceMappingURL=conformers.js.map

package/lib/conformers.js.map

@@ -0,0 +1 @@
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package/lib/core.d.ts

@@ -10,6 +10,7 @@ export * from './download/core/index.ts';
 export * from './ecosystem/core/index.ts';
 export * from './error/core/index.ts';
 export * from './format/core/index.ts';
+export * from './language/core/index.ts';
 export * from './orbital/core/index.ts';
 export * from './overlay/core/index.ts';
 export * from './parallel/core/index.ts';

package/lib/core.d.ts.map

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package/lib/core.js

@@ -10,6 +10,7 @@ export * from "./download/core/index.js";
 export * from "./ecosystem/core/index.js";
 export * from "./error/core/index.js";
 export * from "./format/core/index.js";
+export * from "./language/core/index.js";
 export * from "./orbital/core/index.js";
 export * from "./overlay/core/index.js";
 export * from "./parallel/core/index.js";

package/lib/core.js.map

@@ -1 +1 @@
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package/lib/credits/core/credits.d.ts

@@ -108,6 +108,18 @@ export declare const CREDITS: readonly [{
     readonly href: "https://github.com/mljs/spectra-processing";
     readonly description: "the array and spectrum operations the data goes through.";
     readonly license: "MIT";
+}, {
+    readonly id: "occ";
+    readonly name: "OCC";
+    readonly href: "https://github.com/peterspackman/occ";
+    readonly description: "the GFN2-xTB implementation the refined geometries and energies come from.";
+    readonly license: "GPL-3.0";
+}, {
+    readonly id: "xtb-wasm";
+    readonly name: "xtb-wasm";
+    readonly href: "https://github.com/cheminfo/xtb-wasm";
+    readonly description: "GFN2-xTB compiled to WebAssembly, driven from a pool of web workers.";
+    readonly license: "MIT";
 }, {
     readonly id: "molstar";
     readonly name: "Mol*";

package/lib/credits/core/credits.d.ts.map

@@ -1 +1 @@
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package/lib/credits/core/credits.js

@@ -115,6 +115,20 @@ export const CREDITS = [
         description: 'the array and spectrum operations the data goes through.',
         license: 'MIT',
     },
+    {
+        id: 'occ',
+        name: 'OCC',
+        href: 'https://github.com/peterspackman/occ',
+        description: 'the GFN2-xTB implementation the refined geometries and energies come from.',
+        license: 'GPL-3.0',
+    },
+    {
+        id: 'xtb-wasm',
+        name: 'xtb-wasm',
+        href: 'https://github.com/cheminfo/xtb-wasm',
+        description: 'GFN2-xTB compiled to WebAssembly, driven from a pool of web workers.',
+        license: 'MIT',
+    },
     {
         id: 'molstar',
         name: 'Mol*',

package/lib/credits/core/credits.js.map

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