lhasa-ligand-builder 0.1.0

package/src/types.d.ts

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+// TypeScript bindings for emscripten-generated code.  Automatically generated at compile time.
+declare namespace RuntimeExports {
+    let HEAPF32: any;
+    let HEAPF64: any;
+    let HEAP_DATA_VIEW: any;
+    let HEAP8: any;
+    let HEAPU8: any;
+    let HEAP16: any;
+    let HEAPU16: any;
+    let HEAP32: any;
+    let HEAPU32: any;
+    let HEAP64: any;
+    let HEAPU64: any;
+}
+interface WasmModule {
+  __ZN5boost13serialization16singleton_module8get_lockEv(_0: number): number;
+  __ZNK5boost7archive6detail11oserializerINS0_13text_oarchiveEN5RDKit9MolBundleEE16save_object_dataERNS1_14basic_oarchiveEPKv(_0: number, _1: number, _2: number): void;
+  __ZNK5boost7archive6detail11oserializerINS0_13text_oarchiveENSt3__26vectorINS4_12basic_stringIcNS4_11char_traitsIcEENS4_9allocatorIcEEEENS9_ISB_EEEEE16save_object_dataERNS1_14basic_oarchiveEPKv(_0: number, _1: number, _2: number): void;
+  __ZNK5boost7archive6detail11iserializerINS0_13text_iarchiveEN5RDKit9MolBundleEE16load_object_dataERNS1_14basic_iarchiveEPvj(_0: number, _1: number, _2: number, _3: number): void;
+  __ZNK5boost7archive6detail11iserializerINS0_13text_iarchiveENSt3__26vectorINS4_12basic_stringIcNS4_11char_traitsIcEENS4_9allocatorIcEEEENS9_ISB_EEEEE16load_object_dataERNS1_14basic_iarchiveEPvj(_0: number, _1: number, _2: number, _3: number): void;
+}
+
+type EmbindString = ArrayBuffer|Uint8Array|Uint8ClampedArray|Int8Array|string;
+export interface ClassHandle {
+  isAliasOf(other: ClassHandle): boolean;
+  delete(): void;
+  deleteLater(): this;
+  isDeleted(): boolean;
+  clone(): this;
+}
+export interface DisplayModeValue<T extends number> {
+  value: T;
+}
+export type DisplayMode = DisplayModeValue<0>|DisplayModeValue<1>|DisplayModeValue<2>;
+
+export interface DrawingCommandVector extends ClassHandle {
+  size(): number;
+  get(_0: number): DrawingCommand | undefined;
+  push_back(_0: DrawingCommand): void;
+  resize(_0: number, _1: DrawingCommand): void;
+  set(_0: number, _1: DrawingCommand): boolean;
+}
+
+export interface PathElementVector extends ClassHandle {
+  size(): number;
+  get(_0: number): PathElement | undefined;
+  push_back(_0: PathElement): void;
+  resize(_0: number, _1: PathElement): void;
+  set(_0: number, _1: PathElement): boolean;
+}
+
+export interface TextMeasurementCache extends ClassHandle {
+}
+
+export interface Renderer extends ClassHandle {
+  get_commands(): DrawingCommandVector;
+}
+
+export type Color = {
+  r: number,
+  g: number,
+  b: number,
+  a: number
+};
+
+export type BrushStyle = {
+  color: Color,
+  line_width: number
+};
+
+export type GraphenePoint = {
+  x: number,
+  y: number
+};
+
+export type Line = {
+  start: GraphenePoint,
+  end: GraphenePoint
+};
+
+export type Arc = {
+  origin: GraphenePoint,
+  radius: number,
+  angle_one: number,
+  angle_two: number
+};
+
+export interface PathElement extends ClassHandle {
+  is_arc(): boolean;
+  as_arc(): Arc;
+  as_line(): Line;
+  is_line(): boolean;
+}
+
+export interface Path extends ClassHandle {
+  fill_color: Color;
+  has_fill: boolean;
+  stroke_style: BrushStyle;
+  has_stroke: boolean;
+  get_elements(): PathElementVector;
+}
+
+export interface TextPositioningValue<T extends number> {
+  value: T;
+}
+export type TextPositioning = TextPositioningValue<0>|TextPositioningValue<1>|TextPositioningValue<2>;
+
+export interface TextStyle extends ClassHandle {
+  positioning: TextPositioning;
+  get weight(): string;
+  set weight(value: EmbindString);
+  get size(): string;
+  set size(value: EmbindString);
+  color: Color;
+  specifies_color: boolean;
+}
+
+export interface TextSpan extends ClassHandle {
+  style: TextStyle;
+  specifies_style: boolean;
+  has_subspans(): boolean;
+  as_caption(): string;
+  as_subspans(): TextSpanVector;
+}
+
+export interface TextSpanVector extends ClassHandle {
+  push_back(_0: TextSpan): void;
+  resize(_0: number, _1: TextSpan): void;
+  size(): number;
+  get(_0: number): TextSpan | undefined;
+  set(_0: number, _1: TextSpan): boolean;
+}
+
+export type TextSize = {
+  width: number,
+  height: number
+};
+
+export interface Text extends ClassHandle {
+  origin: GraphenePoint;
+  style: TextStyle;
+  spans: TextSpanVector;
+}
+
+export interface DrawingCommand extends ClassHandle {
+  is_path(): boolean;
+  as_path(): Path;
+  is_text(): boolean;
+  as_text(): Text;
+}
+
+export interface DeleteTool extends ClassHandle {
+}
+
+export interface ChargeModifier extends ClassHandle {
+}
+
+export interface GeometryModifier extends ClassHandle {
+}
+
+export interface FormatTool extends ClassHandle {
+}
+
+export interface RemoveHydrogensTool extends ClassHandle {
+}
+
+export interface LhasaElementValue<T extends number> {
+  value: T;
+}
+export type LhasaElement = LhasaElementValue<0>|LhasaElementValue<1>|LhasaElementValue<2>|LhasaElementValue<3>|LhasaElementValue<4>|LhasaElementValue<5>|LhasaElementValue<6>|LhasaElementValue<7>|LhasaElementValue<8>|LhasaElementValue<9>;
+
+export interface ElementInsertion extends ClassHandle {
+}
+
+export interface LhasaStructureValue<T extends number> {
+  value: T;
+}
+export type LhasaStructure = LhasaStructureValue<0>|LhasaStructureValue<1>|LhasaStructureValue<2>|LhasaStructureValue<3>|LhasaStructureValue<4>|LhasaStructureValue<5>|LhasaStructureValue<6>;
+
+export interface StructureInsertion extends ClassHandle {
+}
+
+export interface BondModifierModeValue<T extends number> {
+  value: T;
+}
+export type BondModifierMode = BondModifierModeValue<0>|BondModifierModeValue<1>|BondModifierModeValue<2>;
+
+export interface BondModifier extends ClassHandle {
+}
+
+export interface TransformModeValue<T extends number> {
+  value: T;
+}
+export type TransformMode = TransformModeValue<0>|TransformModeValue<1>;
+
+export interface TransformTool extends ClassHandle {
+}
+
+export interface FlipModeValue<T extends number> {
+  value: T;
+}
+export type FlipMode = FlipModeValue<0>|FlipModeValue<1>;
+
+export interface FlipTool extends ClassHandle {
+}
+
+export interface ActiveTool extends ClassHandle {
+}
+
+export type SizingInfo = {
+  requested_size: number
+};
+
+export interface MeasurementDirectionValue<T extends number> {
+  value: T;
+}
+export type MeasurementDirection = MeasurementDirectionValue<0>|MeasurementDirectionValue<1>;
+
+export type QEDInfo = {
+  number_of_hydrogen_bond_acceptors: number,
+  number_of_hydrogen_bond_donors: number,
+  number_of_rotatable_bonds: number,
+  number_of_aromatic_rings: number,
+  number_of_alerts: number,
+  molecular_weight: number,
+  alogp: number,
+  molecular_polar_surface_area: number,
+  ads_mw: number,
+  ads_alogp: number,
+  ads_hba: number,
+  ads_hbd: number,
+  ads_psa: number,
+  ads_rotb: number,
+  ads_arom: number,
+  ads_alert: number,
+  qed_score: number
+};
+
+export interface ImplWidgetCoreData extends ClassHandle {
+  render(_0: Renderer): void;
+}
+
+export interface SmilesMap extends ClassHandle {
+  size(): number;
+  get(_0: number): EmbindString | undefined;
+  set(_0: number, _1: EmbindString): void;
+  keys(): MoleculeIdVector;
+}
+
+export interface MoleculeIdVector extends ClassHandle {
+  push_back(_0: number): void;
+  resize(_0: number, _1: number): void;
+  size(): number;
+  get(_0: number): number | undefined;
+  set(_0: number, _1: number): boolean;
+}
+
+export interface Canvas extends ImplWidgetCoreData {
+  set_active_tool(_0: ActiveTool): void;
+  update_molecule_from_smiles(_0: number, _1: EmbindString): void;
+  set_scale(_0: number): void;
+  get_scale(): number;
+  undo_edition(): void;
+  redo_edition(): void;
+  get_molecule_count(): number;
+  get_idx_of_first_molecule(): number;
+  get_max_molecule_idx(): number;
+  set_allow_invalid_molecules(_0: boolean): void;
+  get_allow_invalid_molecules(): boolean;
+  get_display_mode(): DisplayMode;
+  set_display_mode(_0: DisplayMode): void;
+  get_smiles(): SmilesMap;
+  get_smiles_for_molecule(_0: number): string;
+  get_pickled_molecule(_0: number): string;
+  get_pickled_molecule_base64(_0: number): string;
+  clear_molecules(): void;
+  on_hover(_0: number, _1: number, _2: boolean, _3: boolean): void;
+  on_scroll(_0: number, _1: number, _2: boolean): void;
+  on_left_click(_0: number, _1: number, _2: boolean, _3: boolean, _4: boolean): void;
+  on_left_click_released(_0: number, _1: number, _2: boolean, _3: boolean, _4: boolean): void;
+  on_right_click(_0: number, _1: number, _2: boolean, _3: boolean, _4: boolean): void;
+  on_right_click_released(_0: number, _1: number, _2: boolean, _3: boolean, _4: boolean): void;
+  measure(_0: MeasurementDirection): SizingInfo;
+  connect(_0: EmbindString, _1: any): void;
+}
+
+interface EmbindModule {
+  DisplayMode: {Standard: DisplayModeValue<0>, AtomIndices: DisplayModeValue<1>, AtomNames: DisplayModeValue<2>};
+  DrawingCommandVector: {
+    new(): DrawingCommandVector;
+  };
+  PathElementVector: {
+    new(): PathElementVector;
+  };
+  TextMeasurementCache: {
+    new(): TextMeasurementCache;
+  };
+  Renderer: {
+    new(_0: any): Renderer;
+    new(_0: any, _1: TextMeasurementCache): Renderer;
+  };
+  PathElement: {};
+  Path: {};
+  TextPositioning: {Normal: TextPositioningValue<0>, Sub: TextPositioningValue<1>, Super: TextPositioningValue<2>};
+  TextStyle: {
+    new(): TextStyle;
+  };
+  TextSpan: {
+    new(): TextSpan;
+    new(_0: TextSpanVector): TextSpan;
+  };
+  TextSpanVector: {
+    new(): TextSpanVector;
+  };
+  Text: {
+    new(): Text;
+  };
+  DrawingCommand: {};
+  DeleteTool: {
+    new(): DeleteTool;
+  };
+  ChargeModifier: {
+    new(): ChargeModifier;
+  };
+  GeometryModifier: {
+    new(): GeometryModifier;
+  };
+  FormatTool: {
+    new(): FormatTool;
+  };
+  RemoveHydrogensTool: {
+    new(): RemoveHydrogensTool;
+  };
+  LhasaElement: {C: LhasaElementValue<0>, N: LhasaElementValue<1>, O: LhasaElementValue<2>, S: LhasaElementValue<3>, P: LhasaElementValue<4>, H: LhasaElementValue<5>, F: LhasaElementValue<6>, Cl: LhasaElementValue<7>, Br: LhasaElementValue<8>, I: LhasaElementValue<9>};
+  ElementInsertion: {
+    new(_0: LhasaElement): ElementInsertion;
+  };
+  element_insertion_from_symbol(_0: EmbindString): ElementInsertion;
+  LhasaStructure: {CycloPropaneRing: LhasaStructureValue<0>, CycloButaneRing: LhasaStructureValue<1>, CycloPentaneRing: LhasaStructureValue<2>, CycloHexaneRing: LhasaStructureValue<3>, BenzeneRing: LhasaStructureValue<4>, CycloHeptaneRing: LhasaStructureValue<5>, CycloOctaneRing: LhasaStructureValue<6>};
+  StructureInsertion: {
+    new(_0: LhasaStructure): StructureInsertion;
+  };
+  BondModifierMode: {Single: BondModifierModeValue<0>, Double: BondModifierModeValue<1>, Triple: BondModifierModeValue<2>};
+  BondModifier: {
+    new(_0: BondModifierMode): BondModifier;
+  };
+  TransformMode: {Rotation: TransformModeValue<0>, Translation: TransformModeValue<1>};
+  TransformTool: {
+    new(_0: TransformMode): TransformTool;
+  };
+  FlipMode: {Horizontal: FlipModeValue<0>, Vertical: FlipModeValue<1>};
+  FlipTool: {
+    new(_0: FlipMode): FlipTool;
+  };
+  ActiveTool: {
+    new(): ActiveTool;
+  };
+  make_active_tool(_0: any): ActiveTool;
+  MeasurementDirection: {HORIZONTAL: MeasurementDirectionValue<0>, VERTICAL: MeasurementDirectionValue<1>};
+  ImplWidgetCoreData: {};
+  SmilesMap: {
+    new(): SmilesMap;
+  };
+  MoleculeIdVector: {
+    new(): MoleculeIdVector;
+  };
+  Canvas: {
+    new(): Canvas;
+  };
+  append_from_smiles(_0: Canvas, _1: EmbindString): number;
+  append_from_pickle_base64(_0: Canvas, _1: EmbindString): number;
+}
+
+export type MainModule = WasmModule & typeof RuntimeExports & EmbindModule;
+export default function MainModuleFactory (options?: unknown): Promise<MainModule>;

package/src/vite-env.d.ts

@@ -0,0 +1 @@
+/// <reference types="vite/client" />

package/tsconfig.json

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+{
+  "compilerOptions": {
+    "target": "ES2020",
+    "useDefineForClassFields": true,
+    "lib": ["ES2020", "DOM", "DOM.Iterable"],
+    "module": "ESNext",
+    "skipLibCheck": true,
+
+    /* Bundler mode */
+    "moduleResolution": "bundler",
+    "allowImportingTsExtensions": true,
+    "resolveJsonModule": true,
+    "isolatedModules": true,
+    "noEmit": true,
+    "jsx": "react-jsx",
+
+    /* Linting */
+    "strict": true,
+    "noUnusedLocals": true,
+    "noUnusedParameters": true,
+    "noFallthroughCasesInSwitch": true
+  },
+  "include": ["src"],
+  "references": [{ "path": "./tsconfig.node.json" }]
+}

package/tsconfig.node.json

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+{
+  "compilerOptions": {
+    "composite": true,
+    "skipLibCheck": true,
+    "module": "ESNext",
+    "moduleResolution": "bundler",
+    "allowSyntheticDefaultImports": true
+  },
+  "include": ["vite.config.ts"]
+}

package/vite.config.ts

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+import { defineConfig } from 'vite'
+import react from '@vitejs/plugin-react-swc'
+import crossOriginIsolation from 'vite-plugin-cross-origin-isolation'
+import topLevelAwait from 'vite-plugin-top-level-await'
+
+// https://vitejs.dev/config/
+export default defineConfig({
+  server: {
+    headers: {
+      // This is for the backend, I think
+      //
+      // 'Access-Control-Allow-Origin': "*",
+      // 'access-control-allow-origin': "*",
+      // 'Access-Control-Allow-Methods': 'POST, GET, OPTIONS, PUT, DELETE',
+      // This breaks frontend
+      // 'Cross-Origin-Opener-Policy': "*",
+      // 'a': 'b'
+    },
+    proxy: {
+          '/run_acedrg': {
+            target: 'http://localhost:8080',
+            changeOrigin: true
+          },
+          '/get_cif': {
+            target: 'http://localhost:8080',
+            changeOrigin: true
+          },
+          '/ws': {
+            target: 'ws://localhost:8080',
+            changeOrigin: true
+          }
+        }
+  },
+  // https://sass-lang.com/documentation/breaking-changes/legacy-js-api/
+  css: {
+    preprocessorOptions: {
+      scss: {
+        api: 'modern-compiler', // or "modern", "legacy"
+        importers: [
+          // ...
+        ],
+      },
+    }
+  },
+  plugins: [
+    react(), 
+    crossOriginIsolation(),
+    topLevelAwait({
+      // The export name of top-level await promise for each chunk module
+      promiseExportName: "__tla",
+      // The function to generate import names of top-level await promise in each chunk module
+      promiseImportName: i => `__tla_${i}`
+    })
+  ],
+})