lhasa-ligand-builder 0.1.0

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Files changed (67) hide show
  1. package/.eslintrc.cjs +18 -0
  2. package/LICENSE +674 -0
  3. package/README.md +41 -0
  4. package/index.html +49 -0
  5. package/package.json +37 -0
  6. package/public/.gitkeep +0 -0
  7. package/public/Components-inchikey.ich +48167 -0
  8. package/public/icons/README +7 -0
  9. package/public/icons/dark/layla_3c.svg +82 -0
  10. package/public/icons/dark/layla_4c.svg +82 -0
  11. package/public/icons/dark/layla_5c.svg +82 -0
  12. package/public/icons/dark/layla_6arom.svg +89 -0
  13. package/public/icons/dark/layla_6c.svg +82 -0
  14. package/public/icons/dark/layla_7c.svg +82 -0
  15. package/public/icons/dark/layla_8c.svg +82 -0
  16. package/public/icons/dark/layla_charge_tool.svg +78 -0
  17. package/public/icons/dark/layla_delete_hydrogens_tool.svg +384 -0
  18. package/public/icons/dark/layla_double_bond.svg +78 -0
  19. package/public/icons/dark/layla_format_tool.svg +283 -0
  20. package/public/icons/dark/layla_geometry_tool.svg +105 -0
  21. package/public/icons/dark/layla_key.svg +76 -0
  22. package/public/icons/dark/layla_move_tool.svg +110 -0
  23. package/public/icons/dark/layla_single_bond.svg +73 -0
  24. package/public/icons/dark/layla_triple_bond.svg +87 -0
  25. package/public/icons/dark/lhasa_delete_tool.svg +401 -0
  26. package/public/icons/dark/lhasa_flip_x_tool.svg +106 -0
  27. package/public/icons/dark/lhasa_flip_y_tool.svg +106 -0
  28. package/public/icons/dark/lhasa_rotate_tool.svg +112 -0
  29. package/public/icons/icons/hicolor_apps_scalable_coot-layla.svg +105 -0
  30. package/public/icons/layla_3c.svg +82 -0
  31. package/public/icons/layla_4c.svg +82 -0
  32. package/public/icons/layla_5c.svg +82 -0
  33. package/public/icons/layla_6arom.svg +89 -0
  34. package/public/icons/layla_6c.svg +82 -0
  35. package/public/icons/layla_7c.svg +82 -0
  36. package/public/icons/layla_8c.svg +82 -0
  37. package/public/icons/layla_charge_tool.svg +78 -0
  38. package/public/icons/layla_delete_hydrogens_tool.svg +384 -0
  39. package/public/icons/layla_double_bond.svg +78 -0
  40. package/public/icons/layla_format_tool.svg +283 -0
  41. package/public/icons/layla_geometry_tool-dark.svg +105 -0
  42. package/public/icons/layla_geometry_tool.svg +105 -0
  43. package/public/icons/layla_key.svg +76 -0
  44. package/public/icons/layla_move_tool.svg +110 -0
  45. package/public/icons/layla_single_bond.svg +73 -0
  46. package/public/icons/layla_triple_bond.svg +87 -0
  47. package/public/icons/lhasa_delete_tool.svg +401 -0
  48. package/public/icons/lhasa_flip_x_tool.svg +106 -0
  49. package/public/icons/lhasa_flip_y_tool.svg +106 -0
  50. package/public/icons/lhasa_rotate_tool.svg +112 -0
  51. package/public/lhasa.js +2 -0
  52. package/public/lhasa.wasm +0 -0
  53. package/public/react.svg +1 -0
  54. package/src/Lhasa.tsx +1452 -0
  55. package/src/assets/.gitkeep +0 -0
  56. package/src/bansu_integration.tsx +315 -0
  57. package/src/customize_mui.scss +97 -0
  58. package/src/inchikey_database_parse.tsx +20 -0
  59. package/src/index.d.ts +11 -0
  60. package/src/index.scss +352 -0
  61. package/src/main.tsx +79 -0
  62. package/src/qed_property_infobox.tsx +14 -0
  63. package/src/types.d.ts +375 -0
  64. package/src/vite-env.d.ts +1 -0
  65. package/tsconfig.json +25 -0
  66. package/tsconfig.node.json +10 -0
  67. package/vite.config.ts +55 -0
package/README.md ADDED
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+ # LhasaReact
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+
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+ Moorhen's frontend for Lhasa - web version of Coot's ligand builder
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+
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+ ## Installation / embedding
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+
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+ NPM package is coming soon.
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+ Before that happens, you have to do the build yourself.
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+
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+ ## How to build and run
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+
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+ LhasaReact can be used standalone, outside of Moorhen.
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+
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+ Lhasa is part of [Coot](https://github.com/pemsley/coot) and you need to compile the C++ WebAssembly module first.
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+
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+ NOTE: All build scripts are Unix scripts. On Windows, you might need to use WSL or MinGW's shell (if it works with Emscripten?)
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+
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+ ### Building WebAssembly module
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+
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+ #### Tools you will need
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+
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+ * Emscripten
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+ * meson
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+ * curl, tar, etc.
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+
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+ Clone the [Coot](https://github.com/pemsley/coot) repo and go to `lhasa/`.
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+
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+ The build procedure is very much like [Moorhen](https://github.com/moorhen-coot/Moorhen)'s:
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+
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+ * Run `get_sources` (download C++ dependencies)
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+ * Run `initial_build.sh` to build all the necessary dependencies using Emscripten
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+ * Run `build_lhasa.sh` to build Lhasa WebAssembly module
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+ * Copy `lhasa.js`, `lhasa.worker.js` (if it exists) and `lhasa.wasm` from `Coot/lhasa/lhbuild/` to `LhasaReact/public`
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+
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+ ### Running LhasaReact
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+
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+ After you had built and copied the WebAssembly module, you can launch LhasaReact (you'll need Node.JS / npm):
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+
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+ * Get JS dependencies: `npm install`
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+ * Run `npx vite serve`
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+ * Done!
package/index.html ADDED
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+ <!doctype html>
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+ <html lang="en">
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+ <head>
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+ <meta charset="UTF-8" />
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+ <link rel="icon" type="image/svg+xml" href="/react.svg" />
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+ <meta name="viewport" content="width=device-width, initial-scale=1.0" />
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+ <title>Lhasa</title>
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+ </head>
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+ <body>
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+ <div id="root"></div>
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+ <script>
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+ window.onload = () => {
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+
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+ // Copied from Moorhen
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+ const loadScript = (src) => {
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+ return new Promise((resolve, reject) => {
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+ const script = document.createElement('script')
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+ // ES6 modules appear to use a different mechanism for synchronization
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+ // script.setAttribute('type', 'module');
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+ script.src = src
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+ script.onload = () => resolve(src)
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+ script.onerror = () => reject(new Error('Failed to load script: ' + src))
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+ document.head.appendChild(script)
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+ });
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+ }
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+
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+ // Adapted from Moorhen
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+ loadScript('lhasa.js')
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+ .then(src => {
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+ console.log(src + ' loaded successfully.')
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+ Lhasa({
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+ // print(t) { console.log(["output", t]) },
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+ // printErr(t) { console.error(["output", t]) }
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+ })
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+ .then((returnedModule) => {
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+ window.LhasaModule = returnedModule;
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+ const lhasaModuleAttachedEvent = new CustomEvent("lhasaModuleAttached", { });
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+ document.dispatchEvent(lhasaModuleAttachedEvent);
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+ })
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+ .catch((e) => {
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+ console.log("There was a problem creating Lhasa module:", e);
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+ });
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+ })
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+
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+ }
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+ </script>
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+ <script type="module" src="/src/main.tsx"></script>
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+ </body>
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+ </html>
package/package.json ADDED
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+ {
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+ "name": "lhasa-ligand-builder",
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+ "description": "Mooren's ligand builder: React + WebAssembly version of Layla - Coot's ligand builder",
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+ "version": "0.1.0",
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+ "type": "module",
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+ "scripts": {
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+ "dev": "vite",
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+ "build": "tsc && vite build",
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+ "lint": "eslint . --ext ts,tsx --report-unused-disable-directives --max-warnings 0",
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+ "preview": "vite preview"
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+ },
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+ "dependencies": {
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+ "@emotion/react": "^11.14.0",
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+ "@emotion/styled": "^11.14.0",
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+ "@mui/icons-material": "^6.4.2",
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+ "@mui/material": "^6.4.2",
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+ "d3": "^7.9.0",
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+ "react": "^19.0.0",
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+ "react-dom": "^19.0.0",
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+ "react-hotkeys": "^2.0.0"
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+ },
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+ "devDependencies": {
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+ "@types/react": "^19.0.3",
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+ "@types/react-dom": "^19.0.3",
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+ "@typescript-eslint/eslint-plugin": "^8.22.0",
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+ "@typescript-eslint/parser": "^8.22.0",
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+ "@vitejs/plugin-react-swc": "^3.7.2",
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+ "eslint": "^9.19.0",
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+ "eslint-plugin-react-hooks": "^5.1.0",
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+ "eslint-plugin-react-refresh": "^0.4.18",
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+ "sass": "^1.83.4",
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+ "typescript": "^5.7.3",
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+ "vite": "^6.0.11",
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+ "vite-plugin-cross-origin-isolation": "^0.1.6",
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+ "vite-plugin-top-level-await": "^1.4.4"
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+ }
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+ }
package/public/.gitkeep ADDED
File without changes