drugflow-molstar 0.4.6 → 0.4.8

package/lib/index.d.ts

@@ -1 +1,902 @@
-export {};
+import { PluginContext } from 'molstar/lib/mol-plugin/context';
+import { StateObject } from 'molstar/lib/mol-state';
+import { PluginStateObject } from 'molstar/lib/mol-plugin-state/objects';
+import { StateBuilder } from 'molstar/lib/mol-state';
+import { Loci } from 'molstar/lib/mol-model/loci';
+import { QueryParam } from './helpers';
+import { Structure } from "molstar/lib/mol-model/structure";
+import { StructureElement } from 'molstar/lib/mol-model/structure';
+import { Representation } from 'molstar/lib/mol-repr/representation';
+import { StructureRepresentationProvider } from 'molstar/lib/mol-repr/structure/representation';
+import { ParamDefinition as PD } from 'molstar/lib/mol-util/param-definition';
+declare class DrugflowMolstarPlugin {
+    private _ev;
+    readonly events: {
+        loadComplete: import("rxjs").Subject<boolean>;
+    };
+    plugin: PluginContext;
+    assemblyRef: string;
+    granularity: string;
+    selected_info: any;
+    selectedParams: any;
+    isHighlightColorUpdated: boolean;
+    private hiddenState;
+    init(targetElement: HTMLElement, params?: any): Promise<void>;
+    get state(): import("Molstar/mol-state/state").State;
+    private applyState;
+    private create_ligand_view;
+    create_tmp_label_comp(): Promise<void>;
+    create_surf_comp(name?: string): Promise<void>;
+    create_tmp_ligand_comp(chain_id: string, ligand_res_id: number): Promise<void>;
+    remove_tmp_comp(comp_ref: string, _structure_id?: string): Promise<void>;
+    /**
+     * 创建配体查询（排除水分子）
+     */
+    private createLigandQuery;
+    /**
+     * 创建多肽链查询（auth_asym_id包含'p'）
+     */
+    private createPeptideQuery;
+    /**
+     * 创建非多肽聚合物查询（排除多肽链）
+     */
+    private createNonPeptidePolymerQuery;
+    /**
+     * 创建基础结构（从model）
+     */
+    createBaseStructure(model: any, structureId: string): StateBuilder.To<PluginStateObject.Molecule.Structure, import("Molstar/mol-state/transformer").StateTransformer<PluginStateObject.Molecule.Model, PluginStateObject.Molecule.Structure, PD.Normalize<{
+        type: PD.NamedParams<PD.Normalize<{
+            dynamicBonds: any;
+        }>, "auto"> | PD.NamedParams<PD.Normalize<{
+            dynamicBonds: any;
+            id: any;
+        }>, "assembly"> | PD.NamedParams<PD.Normalize<{
+            dynamicBonds: any;
+            ijkMin: any;
+            ijkMax: any;
+        }>, "symmetry"> | PD.NamedParams<PD.Normalize<{
+            dynamicBonds: any;
+        }>, "model"> | PD.NamedParams<PD.Normalize<{
+            dynamicBonds: any;
+            radius: any;
+        }>, "symmetry-mates"> | PD.NamedParams<PD.Normalize<{
+            dynamicBonds: any;
+            generators: any;
+        }>, "symmetry-assembly">;
+    }>>>;
+    /**
+     * 异步构建完整蛋白结构（推荐使用）
+     * 使用 createComponent API，结构更清晰
+     */
+    buildFullProteinStructureAsync(structureId?: string, options?: {
+        polymer?: boolean;
+        ligand?: boolean;
+        water?: boolean;
+    }): Promise<string[]>;
+    /**
+     * 异步构建配体口袋组件
+     * 创建配体和周围环境两个组件
+     */
+    private buildLigandPocketComponentsAsync;
+    /**
+     * 异步构建多肽链组件
+     * 创建多肽链组件和可选的背景组件
+     */
+    private buildPeptideComponentsAsync;
+    /**
+     * 加载数据（从URL或字符串）
+     */
+    loadData(params: {
+        url?: string;
+        pdbString?: string;
+        isBinary?: boolean;
+    }): Promise<import("Molstar/mol-state/object").StateObjectSelector<PluginStateObject.Data.String | PluginStateObject.Data.Binary, import("Molstar/mol-state/transformer").StateTransformer<StateObject<any, StateObject.Type<any>>, StateObject<any, StateObject.Type<any>>, any>>>;
+    /**
+     * 解析轨迹并创建模型
+     */
+    parseAndCreateModel(data: any, format: 'mmcif' | 'pdb' | 'sdf' | 'mol' | 'mol2' | 'xyz' | 'gro' | 'pdbqt' | 'cifCore', modelIndex?: number): Promise<import("Molstar/mol-state/object").StateObjectSelector<PluginStateObject.Molecule.Model, import("Molstar/mol-state/transformer").StateTransformer<StateObject<any, StateObject.Type<any>>, StateObject<any, StateObject.Type<any>>, any>>>;
+    /**
+     * 更新assemblyRef
+     */
+    private updateAssemblyRef;
+    /**
+     * 获取所有已加载的结构列表
+     * @returns 结构信息数组
+     */
+    getLoadedStructures(): {
+        index: number;
+        ref: string;
+        label: string;
+        components: {
+            key: string | undefined;
+            ref: string;
+            label: string | undefined;
+        }[];
+    }[];
+    /**
+     * 获取指定组件的所有表示
+     * @param componentRef - 组件引用
+     * @returns 表示信息数组
+     */
+    getRepresentations(componentRef: string): any[];
+    /**
+     * 获取指定 Structure 的所有 contact
+     * @param structureRef - Structure 引用（如 'Structure_0'）
+     * @returns Contact 信息数组
+     */
+    getContacts(structureRef: string): any[];
+    /**
+     * 获取所有组件及其表示的完整树形结构
+     * @returns 完整的结构树
+     */
+    getStructureTree(): {
+        components: {
+            representations: any[];
+            key: string | undefined;
+            ref: string;
+            label: string | undefined;
+        }[];
+        contacts: any[];
+        index: number;
+        ref: string;
+        label: string;
+    }[];
+    /**
+     * 更新表示参数
+     * @param reprRef - 表示引用
+     * @param params - 新的参数
+     */
+    updateRepresentation(reprRef: string, params: any): Promise<void>;
+    /**
+     * 删除指定的表示
+     * @param reprRef - 表示引用
+     */
+    deleteRepresentation(reprRef: string): Promise<void>;
+    /**
+     * 切换表示的可见性
+     * @param reprRef - 表示引用
+     */
+    toggleRepresentationVisibility(reprRef: string): void;
+    /**
+     * 切换 contact 的可见性
+     * @param contactRef - contact 引用
+     */
+    toggleContactVisibility(contactRef: string): void;
+    /**
+     * 删除组件及其所有表示
+     * @param componentRef - 组件引用
+     */
+    deleteComponent(componentRef: string): Promise<void>;
+    /**
+     * 删除整个结构（Structure）及其所有组件和表示
+     * @param structureId - 结构ID（如 '0', '1', 'ref-1' 等）
+     * @returns 是否成功删除
+     */
+    deleteStructure(structureId: string): Promise<boolean>;
+    /**
+     * 创建新组件
+     * @param options - 组件配置选项
+     * @returns 组件引用
+     */
+    createComponent(options: {
+        /** 组件类型: 'polymer', 'ligand', 'water', 'ion', 'all', 'custom' */
+        type: 'polymer' | 'ligand' | 'water' | 'ion' | 'all' | 'custom';
+        /** 组件引用（可选，自动生成） */
+        componentRef?: string;
+        /** 结构ID（可选，默认'0'） */
+        structureId?: string;
+        /** 自定义查询表达式（type='custom'时使用） */
+        expression?: any;
+        /** 组件标签（可选） */
+        label?: string;
+    }): Promise<string | null>;
+    /**
+     * 获取当前用户选择的 Expression
+     * @returns 选择的 MolScript Expression，如果没有选择则返回 null
+     */
+    getSelectionExpression(): Promise<any | null>;
+    /**
+     * 修改表示的显示类型
+     * @param reprRef - 表示引用
+     * @param type - 新的类型 (cartoon, ball-and-stick, surface等)
+     * @param params - 额外参数
+     */
+    changeRepresentationType(reprRef: string, type: string, params?: any): Promise<void>;
+    /**
+     * 修改表示的颜色主题
+     * @param reprRef - 表示引用
+     * @param colorTheme - 颜色主题名称
+     */
+    changeRepresentationColor(reprRef: string, colorTheme: string): Promise<void>;
+    /**
+     * 修改表示的透明度
+     * @param reprRef - 表示引用
+     * @param alpha - 透明度 (0-1)
+     */
+    changeRepresentationAlpha(reprRef: string, alpha: number): Promise<void>;
+    /**
+     * 加载并渲染完整蛋白结构
+     * @param url - PDB文件URL
+     * @param format - 文件格式 (mmcif, pdb, sdf等)
+     * @param options - 可选参数
+     */
+    /**
+     * 加载完整蛋白结构
+     * 流程：Load Data → Parse Model → Add Structure → Create Components
+     *
+     * @param url - 蛋白文件URL
+     * @param format - 文件格式
+     * @param options - 加载选项
+     * @returns 创建的组件引用列表
+     */
+    loadFullProtein(url: string, format?: 'mmcif' | 'pdb' | 'sdf' | 'mol' | 'mol2' | 'xyz' | 'gro' | 'pdbqt' | 'cifCore', options?: {
+        isBinary?: boolean;
+        modelIndex?: number;
+        showPolymer?: boolean;
+        showLigand?: boolean;
+        showWater?: boolean;
+        pdbString?: string;
+    }): Promise<{
+        componentRefs: string[];
+        structureId: string;
+    }>;
+    /**
+     * 加载并渲染配体口袋
+     * 流程：Load Data → Parse Model → Add Structure → Create Ligand Pocket Components
+     *
+     * 支持多次调用创建多个配体口袋叠加视图进行比较
+     *
+     * @param url - PDB文件URL
+     * @param ligandInfo - 配体信息
+     * @param format - 文件格式
+     * @param options - 可选参数
+     * @returns 创建的组件引用列表 [ligandRef, surroundingsRef]
+     *
+     */
+    loadLigandPocket(url: string, ligandInfo: {
+        name?: string;
+        site?: string;
+        ligandId?: string;
+    }, format?: 'mmcif' | 'pdb' | 'sdf' | 'mol' | 'mol2' | 'xyz' | 'gro' | 'pdbqt' | 'cifCore', options?: {
+        isBinary?: boolean;
+        modelIndex?: number;
+        pdbString?: string;
+        clearPrevious?: boolean;
+        radius?: number;
+    }): Promise<{
+        componentRefs: string[];
+        structureId: string;
+    }>;
+    /**
+     * 加载并渲染多肽链
+     * 流程：Load Data → Parse Model → Add Structure → Create Peptide Components
+     *
+     * @param url - PDB文件URL
+     * @param format - 文件格式
+     * @param options - 可选参数
+     * @returns 创建的组件引用列表
+     *
+     * @example
+     * ```javascript
+     * // 只显示多肽链
+     * const components = await viewer.loadPeptide('protein.pdb', 'pdb', {
+     *     showBackground: false,
+     *     showLigand: true
+     * });
+     *
+     * // 显示多肽链和背景
+     * const components = await viewer.loadPeptide('protein.pdb', 'pdb', {
+     *     showBackground: true,
+     *     showLigand: true,
+     *     showWater: false
+     * });
+     * ```
+     */
+    loadPeptide(url: string, format?: 'mmcif' | 'pdb' | 'sdf' | 'mol' | 'mol2' | 'xyz' | 'gro' | 'pdbqt' | 'cifCore', options?: {
+        isBinary?: boolean;
+        modelIndex?: number;
+        showBackground?: boolean;
+        showLigand?: boolean;
+        showWater?: boolean;
+        pdbString?: string;
+        clearPrevious?: boolean;
+        peptideId?: string;
+    }): Promise<{
+        componentRefs: string[];
+        structureId: string;
+    }>;
+    private getObj;
+    /**
+     * 为组件添加3D表示
+     *
+     * @example
+     * ```javascript
+     * // 添加cartoon表示
+     * await viewer.add_repr({
+     *     componentRef: 'Polymer',
+     *     type: 'cartoon',
+     *     colorTheme: 'secondary-structure'
+     * });
+     *
+     * // 添加半透明surface
+     * await viewer.add_repr({
+     *     componentRef: 'Polymer',
+     *     type: 'molecular-surface',
+     *     colorTheme: 'hydrophobicity',
+     *     alpha: 0.5
+     * });
+     * ```
+     *
+     * @param options - 表示配置选项
+     * @returns 表示引用
+     */
+    add_repr(options: {
+        /** 组件引用，如 'Polymer', 'Ligand' */
+        componentRef: string;
+        /** 表示引用（可选，自动生成） */
+        reprRef?: string;
+        /**
+         * 表示类型
+         * 常用值: 'cartoon', 'ball-and-stick', 'spacefill', 'molecular-surface', 'line', 'point'
+         */
+        type: string;
+        /**
+         * 颜色主题（可选）
+         * 常用值: 'secondary-structure', 'element-symbol', 'chain-id', 'residue-name',
+         *         'uniform', 'hydrophobicity', 'atom-id', 'residue-index'
+         */
+        colorTheme?: string;
+        /** 透明度 0-1（可选，默认1） */
+        alpha?: number;
+        /** 是否初始可见（默认true） */
+        visible?: boolean;
+        /** 结构ID（可选，默认'0'） */
+        structureId?: string;
+        /** 额外的类型参数（可选） */
+        params?: any;
+    }): Promise<string | null>;
+    private visual_tree;
+    private parse_selection_info;
+    private update_selected_info;
+    set_visibility(ref: string): void;
+    clear(): Promise<void>;
+    add_click_listener(): void;
+    add_mouse_event(func: any): void;
+    private add_selection_info;
+    /**
+     * 根据参数获取 Loci
+     * @param params - 查询参数
+     * @param structureNumber - 结构编号（1-based，可选）
+     * @param _expand - 扩展范围（可选，保留用于兼容性）
+     * @param structureRef - 结构引用（如 'Structure_0'，可选）
+     * @returns Loci 对象
+     */
+    getLociForParams(params: QueryParam[], structureNumber?: number, _expand?: number, structureRef?: string): {
+        kind: "empty-loci";
+    } | StructureElement.Loci;
+    get_basic_info(): any;
+    canvas: {
+        toggleControls: (isVisible?: boolean) => void;
+        toggleExpanded: (isExpanded?: boolean) => void;
+        setBgColor: (color?: {
+            r: number;
+            g: number;
+            b: number;
+        }) => void;
+        applySettings: (settings?: {
+            color?: {
+                r: number;
+                g: number;
+                b: number;
+            };
+            lighting?: string;
+        }) => void;
+        toggleSelect: (isSelect?: boolean) => void;
+    };
+    measure: {
+        add_distance: () => Promise<void>;
+        add_angle: () => Promise<void>;
+        add_dihedral: () => Promise<void>;
+        add_orientation: () => Promise<void>;
+        add_plane: () => Promise<void>;
+        clean_all_measure: () => Promise<void>;
+    };
+    visual: {
+        select_all: () => Promise<void>;
+        select_none: () => void;
+        expand_select: (expand: number, type?: string) => Promise<void>;
+        deselect_current: () => Promise<void>;
+        inverse_select: () => Promise<void>;
+        hideSelect: () => Promise<void>;
+        _showSelect: (type?: string) => Promise<0 | -1>;
+        changeProps: (val: any) => Promise<void>;
+        toggleSpin: (isSpinning?: boolean, resetCamera?: boolean, speed?: number) => void;
+        focus: (params: QueryParam[], structureNumber?: number, expand_num?: number) => void;
+        get_current_loci: () => Promise<{
+            kind: "empty-loci";
+        }>;
+        focus_loci: (loci: Loci | Loci[]) => void;
+        focus_now: () => Promise<void>;
+        select: (params: QueryParam[], deselect?: boolean) => void;
+        camera_reset: () => Promise<void>;
+        /**
+         * 应用所有隐藏状态（内部方法）
+         */
+        _applyHiddenState: () => Promise<void>;
+        /**
+         * 使用透明度隐藏指定的链
+         * @param chainId 链ID，例如 'A', 'B'
+         */
+        hideChain: (chainId: string) => Promise<void>;
+        /**
+         * 清除指定链的透明度来显示
+         * @param chainId 链ID，例如 'A', 'B'
+         */
+        showChain: (chainId: string) => Promise<void>;
+        /**
+         * 使用透明度隐藏指定链中的残基
+         * @param chainId 链ID，例如 'A', 'B'
+         * @param residueIds 残基序号数组，例如 [10, 15, 20] 或范围 { start: 10, end: 20 }
+         */
+        hideResidues: (chainId: string, residueIds: number[] | {
+            start: number;
+            end: number;
+        }) => Promise<void>;
+        /**
+         * 清除指定链中残基的透明度来显示
+         * @param chainId 链ID，例如 'A', 'B'
+         * @param residueIds 残基序号数组，例如 [10, 15, 20] 或范围 { start: 10, end: 20 }
+         */
+        showResidues: (chainId: string, residueIds: number[] | {
+            start: number;
+            end: number;
+        }) => Promise<void>;
+        /**
+         * 切换残基的显示/隐藏状态
+         * @param chainId 链ID
+         * @param residueIds 残基序号数组或范围
+         * @param visible true显示，false隐藏
+         */
+        toggleResidues: (chainId: string, residueIds: number[] | {
+            start: number;
+            end: number;
+        }, visible: boolean) => Promise<void>;
+        /**
+         * 使用透明度隐藏指定的配体
+         * @param chainId 链ID
+         * @param resId 残基序号（可选）
+         * @param resName 残基名称（可选）
+         */
+        hideLigand: (chainId: string, resId?: number, resName?: string) => Promise<void>;
+        /**
+         * 清除指定配体的透明度来显示
+         * @param chainId 链ID
+         * @param resId 残基序号（可选）
+         * @param resName 残基名称（可选）
+         */
+        showLigand: (chainId: string, resId?: number, resName?: string) => Promise<void>;
+        /**
+         * 批量隐藏多个链
+         * @param chainIds 链ID数组，例如 ['A', 'B', 'C']
+         */
+        hideChains: (chainIds: string[]) => Promise<void>;
+        /**
+         * 批量显示多个链
+         * @param chainIds 链ID数组，例如 ['A', 'B', 'C']
+         */
+        showChains: (chainIds: string[]) => Promise<void>;
+        /**
+         * 切换链的显示/隐藏状态
+         * @param chainId 链ID
+         * @param visible true显示，false隐藏
+         */
+        toggleChain: (chainId: string, visible: boolean) => Promise<void>;
+        /**
+         * 切换配体的显示/隐藏状态
+         * @param chainId 链ID
+         * @param visible true显示，false隐藏
+         * @param resId 残基序号（可选）
+         * @param resName 残基名称（可选）
+         */
+        toggleLigand: (chainId: string, visible: boolean, resId?: number, resName?: string) => Promise<void>;
+        /**
+         * 清除所有透明度，恢复所有被隐藏的元素
+         */
+        clearAllTransparency: () => Promise<void>;
+        /**
+         * 获取当前隐藏状态
+         */
+        getHiddenState: () => {
+            chains: string[];
+            ligands: string[];
+            residues: {
+                [chainId: string]: number[];
+            };
+        };
+    };
+    add_shape(structure: any, params: any): Promise<import("Molstar/mol-state/object").StateObjectSelector<PluginStateObject.Molecule.Structure.Representation3D, import("Molstar/mol-state/transformer").StateTransformer<StateObject<any, StateObject.Type<any>>, StateObject<any, StateObject.Type<any>>, any>>>;
+    remove_shape(selector: any): void;
+    add_contact(contactPair: {
+        structure_ref: string;
+        start_query: QueryParam[];
+        end_query: QueryParam[];
+        interactionType: string;
+        color: number;
+        id: string;
+    }): Promise<void>;
+    /**
+     * 添加自动计算的相互作用表示（使用 molstar 内置的 Interactions）
+     * 此方法会自动计算和显示选定区域的所有相互作用（氢键、疏水作用、π-π堆积等）
+     *
+     * @param componentRef - 组件引用（如 'Ligand_0'）
+     * @param options - 可选参数
+     * @returns 表示引用
+     *
+     * @example
+     * ```javascript
+     * // 为配体添加相互作用表示
+     * await viewer.add_interactions_repr({
+     *     componentRef: 'Ligand_0',
+     *     structureId: '0'
+     * });
+     *
+     * // 自定义相互作用参数
+     * await viewer.add_interactions_repr({
+     *     componentRef: 'Ligand_plus_0',
+     *     structureId: '0',
+     *     interactionTypes: ['hydrogen-bond', 'hydrophobic', 'pi-stacking']
+     * });
+     *
+     * // 只显示跨链相互作用（多肽场景）
+     * await viewer.add_interactions_repr({
+     *     componentRef: 'Polymer_p_plus_1',
+     *     structureId: '1',
+     *     interChainOnly: true  // 只显示不同链之间的相互作用
+     * });
+     * ```
+     */
+    add_interactions_repr(options: {
+        /** 组件引用 */
+        componentRef: string;
+        /** 表示引用（可选，自动生成） */
+        reprRef?: string;
+        /** 结构ID（可选，默认'0'） */
+        structureId?: string;
+        /**
+         * 相互作用类型（可选）
+         * 可用值: 'hydrogen-bond', 'halogen-bond', 'ionic', 'metal-coordination',
+         *         'cation-pi', 'pi-stacking', 'hydrophobic', 'weak-hydrogen-bond'
+         */
+        interactionTypes?: string[];
+        /** 是否只显示跨链相互作用（默认false） */
+        interChainOnly?: boolean;
+        /** 是否初始可见（默认true） */
+        visible?: boolean;
+        /** 额外参数（可选） */
+        params?: any;
+    }): Promise<string | null>;
+    /**
+     * 为指定组件自动计算并显示相互作用
+     * 这是一个通用方法，可用于任意组件（配体、多肽、聚合物等）
+     *
+     * @param componentRef - 组件引用（如 'Polymer_p1', 'Ligand_plus_0' 等）
+     * @param structureId - 结构ID（可选，默认'0'）
+     * @param interactionTypes - 相互作用类型（可选）
+     * @param interChainOnly - 是否只显示跨链相互作用（可选，默认自动判断）
+     * @returns 创建的 interactions 表示引用
+     *
+     * @example
+     * ```javascript
+     * // 为多肽显示相互作用（自动启用跨链过滤）
+     * await viewer.show_component_interactions('Polymer_p_plus_1', '1');
+     *
+     * // 为配体显示相互作用
+     * await viewer.show_component_interactions('Ligand_plus_0', '0');
+     *
+     * // 自定义相互作用类型
+     * await viewer.show_component_interactions('Polymer_p2', '2', ['hydrogen-bond', 'ionic']);
+     * ```
+     */
+    show_component_interactions(componentRef: string, structureId?: string, interactionTypes?: string[], interChainOnly?: boolean): Promise<string | null>;
+    /**
+     * 创建多肽周围环境组件（包含多肽本身+周围残基）
+     * 用于计算多肽与周围残基之间的相互作用
+     *
+     * @param options - 配置选项
+     * @returns 周围环境组件引用
+     *
+     * @example
+     * ```javascript
+     * await viewer.create_peptide_surroundings_component({
+     *     peptideId: '1',
+     *     peptideChainName: 'p',
+     *     structureId: '1',
+     *     radius: 5
+     * });
+     * ```
+     */
+    create_peptide_surroundings_component(options: {
+        peptideId: string;
+        peptideChainName: string;
+        structureId: string;
+        radius?: number;
+    }): Promise<string | null>;
+    /**
+     * 创建背景肽链周围环境组件（包含背景肽链+背景蛋白）
+     * 用于计算背景肽链与背景蛋白之间的相互作用
+     *
+     * @param options - 配置选项
+     * @returns 周围环境组件引用
+     *
+     * @example
+     * ```javascript
+     * await viewer.create_peptide_background_surroundings_component({
+     *     structureId: 'Original',
+     *     radius: 5
+     * });
+     * ```
+    */
+    create_peptide_background_surroundings_component(options: {
+        structureId: string;
+        radius?: number;
+    }): Promise<string | null>;
+    /**
+     * 导出 Molstar 内置计算的 Interaction 数据
+     * 可用于绘制 2D interaction 图
+     *
+     * @param componentRef - 组件引用（如 'Ligand_plus_0'）
+     * @param structureId - 结构ID（可选，默认'0'）
+     * @param filterResId - 可选的残基ID，如果提供则只返回与该残基相关的相互作用
+     * @returns Interaction 数据数组
+     *
+     * @example
+     * ```javascript
+     * // 导出配体周围的所有相互作用数据
+     * const interactions = await viewer.exportInteractionsData('Ligand_plus_0');
+     *
+     * // 只导出与残基 1102 相关的相互作用
+     * const ligandInteractions = await viewer.exportInteractionsData('Ligand_plus_0', '0', 1102);
+     * console.log(ligandInteractions);
+     * // [
+     * //   {
+     * //     type: 'hydrogen-bond',
+     * //     atomA: { chainId: 'A', resId: 1102, resName: 'KY9', atomName: 'O38', atomId: 38 },
+     * //     atomB: { chainId: 'A', resId: 745, resName: 'LYS', atomName: 'NZ', atomId: null },
+     * //     distance: 2.87
+     * //   },
+     * //   ...
+     * // ]
+     * ```
+     */
+    exportInteractionsData(componentRef: string, structureId?: string, filterResId?: number): Promise<any[]>;
+    /**
+     * 辅助方法：从 structure、unit、features 和 feature index 获取原子信息
+     * @private
+     */
+    private getAtomInfoFromFeature;
+    /**
+     * 导出配体为 SDF 格式（用于 RDKit.js 等）
+     *
+     * @param ligandComponentRef - 配体组件引用（如 'Ligand_MK1'）
+     * @param structureId - 结构ID（可选，默认'0'）
+     * @returns SDF 格式字符串
+     *
+     * @example
+     * ```javascript
+     * // 导出配体为 SDF
+     * const sdf = await viewer.exportLigandAsSDF('Ligand_MK1', '0');
+     *
+     * // 然后用 RDKit.js 生成 2D 坐标
+     * const mol = RDKit.get_mol(sdf);
+     * mol.generate_2d_coords();
+     * ```
+     */
+    exportLigandAsSDF(ligandComponentRef: string, structureId?: string): Promise<string>;
+    /**
+     * 导出配体为 MOL 格式（备用方案）
+     *
+     * @param ligandComponentRef - 配体组件引用
+     * @param structureId - 结构ID
+     * @returns MOL 格式字符串
+     */
+    exportLigandAsMOL(ligandComponentRef: string, structureId?: string): Promise<string>;
+    /**
+     * 导出配体的完整信息（包括原子、键、坐标）
+     * 返回更结构化的数据，方便后续处理
+     *
+     * @param ligandComponentRef - 配体组件引用
+     * @param structureId - 结构ID
+     * @returns 配体信息对象
+     */
+    exportLigandStructure(ligandComponentRef: string, structureId?: string): Promise<any>;
+    /**
+     * 删除指定的 contact/interaction 表示
+     * @param contactId - contact 的 ID（通常是 prolif_id）
+     */
+    remove_contact(contactId: string): Promise<void>;
+    addInteractionRepr(a: any, b: any, s_ref: string, options?: any): Promise<void>;
+    ArbitrarySphereVisuals: {
+        'arbitrary-sphere': (ctx: any, getParams: any) => import("molstar/lib/mol-repr/structure/representation").StructureRepresentation<{
+            x: PD.Numeric;
+            y: PD.Numeric;
+            z: PD.Numeric;
+            l1: PD.Numeric;
+            l2: PD.Numeric;
+            l3: PD.Numeric;
+            unitKinds: PD.MultiSelect<"spheres" | "gaussians" | "atomic">;
+            includeParent: PD.BooleanParam;
+            doubleSided: PD.BooleanParam;
+            flipSided: PD.BooleanParam;
+            flatShaded: PD.BooleanParam;
+            ignoreLight: PD.BooleanParam;
+            xrayShaded: PD.Select<boolean | "inverted">;
+            transparentBackfaces: PD.Select<"on" | "off" | "opaque">;
+            bumpFrequency: PD.Numeric;
+            bumpAmplitude: PD.Numeric;
+            alpha: PD.Numeric;
+            quality: PD.Select<"auto" | "medium" | "high" | "low" | "custom" | "highest" | "higher" | "lower" | "lowest">;
+            material: PD.Group<PD.Normalize<{
+                metalness: number;
+                roughness: number;
+                bumpiness: number;
+            }>>;
+            clip: PD.Group<PD.Normalize<{
+                variant: import("Molstar/mol-util/clip").Clip.Variant;
+                objects: PD.Normalize<{
+                    type: any;
+                    invert: any;
+                    position: any;
+                    rotation: any;
+                    scale: any;
+                }>[];
+            }>>;
+            instanceGranularity: PD.BooleanParam;
+        }>;
+    };
+    ArbitrarySphereParams: {
+        x: PD.Numeric;
+        y: PD.Numeric;
+        z: PD.Numeric;
+        l1: PD.Numeric;
+        l2: PD.Numeric;
+        l3: PD.Numeric;
+        unitKinds: PD.MultiSelect<"spheres" | "gaussians" | "atomic">;
+        includeParent: PD.BooleanParam;
+        doubleSided: PD.BooleanParam;
+        flipSided: PD.BooleanParam;
+        flatShaded: PD.BooleanParam;
+        ignoreLight: PD.BooleanParam;
+        xrayShaded: PD.Select<boolean | "inverted">;
+        transparentBackfaces: PD.Select<"on" | "off" | "opaque">;
+        bumpFrequency: PD.Numeric;
+        bumpAmplitude: PD.Numeric;
+        alpha: PD.Numeric;
+        quality: PD.Select<"auto" | "medium" | "high" | "low" | "custom" | "highest" | "higher" | "lower" | "lowest">;
+        material: PD.Group<PD.Normalize<{
+            metalness: number;
+            roughness: number;
+            bumpiness: number;
+        }>>;
+        clip: PD.Group<PD.Normalize<{
+            variant: import("Molstar/mol-util/clip").Clip.Variant;
+            objects: PD.Normalize<{
+                type: any;
+                invert: any;
+                position: any;
+                rotation: any;
+                scale: any;
+            }>[];
+        }>>;
+        instanceGranularity: PD.BooleanParam;
+    };
+    ArbitrarySphereVisual: (materialId: any) => import("molstar/lib/mol-repr/structure/units-visual").UnitsVisual<{
+        x: PD.Numeric;
+        y: PD.Numeric;
+        z: PD.Numeric;
+        l1: PD.Numeric;
+        l2: PD.Numeric;
+        l3: PD.Numeric;
+        unitKinds: PD.MultiSelect<"spheres" | "gaussians" | "atomic">;
+        includeParent: PD.BooleanParam;
+        doubleSided: PD.BooleanParam;
+        flipSided: PD.BooleanParam;
+        flatShaded: PD.BooleanParam;
+        ignoreLight: PD.BooleanParam;
+        xrayShaded: PD.Select<boolean | "inverted">;
+        transparentBackfaces: PD.Select<"on" | "off" | "opaque">;
+        bumpFrequency: PD.Numeric;
+        bumpAmplitude: PD.Numeric;
+        alpha: PD.Numeric;
+        quality: PD.Select<"auto" | "medium" | "high" | "low" | "custom" | "highest" | "higher" | "lower" | "lowest">;
+        material: PD.Group<PD.Normalize<{
+            metalness: number;
+            roughness: number;
+            bumpiness: number;
+        }>>;
+        clip: PD.Group<PD.Normalize<{
+            variant: import("Molstar/mol-util/clip").Clip.Variant;
+            objects: PD.Normalize<{
+                type: any;
+                invert: any;
+                position: any;
+                rotation: any;
+                scale: any;
+            }>[];
+        }>>;
+        instanceGranularity: PD.BooleanParam;
+    }>;
+    ConfalPyramidsRepresentation: (ctx: any, getParams: any) => Representation<Structure, {
+        x: PD.Numeric;
+        y: PD.Numeric;
+        z: PD.Numeric;
+        l1: PD.Numeric;
+        l2: PD.Numeric;
+        l3: PD.Numeric;
+        unitKinds: PD.MultiSelect<"spheres" | "gaussians" | "atomic">;
+        includeParent: PD.BooleanParam;
+        doubleSided: PD.BooleanParam;
+        flipSided: PD.BooleanParam;
+        flatShaded: PD.BooleanParam;
+        ignoreLight: PD.BooleanParam;
+        xrayShaded: PD.Select<boolean | "inverted">;
+        transparentBackfaces: PD.Select<"on" | "off" | "opaque">;
+        bumpFrequency: PD.Numeric;
+        bumpAmplitude: PD.Numeric;
+        alpha: PD.Numeric;
+        quality: PD.Select<"auto" | "medium" | "high" | "low" | "custom" | "highest" | "higher" | "lower" | "lowest">;
+        material: PD.Group<PD.Normalize<{
+            metalness: number;
+            roughness: number;
+            bumpiness: number;
+        }>>;
+        clip: PD.Group<PD.Normalize<{
+            variant: import("Molstar/mol-util/clip").Clip.Variant;
+            objects: PD.Normalize<{
+                type: any;
+                invert: any;
+                position: any;
+                rotation: any;
+                scale: any;
+            }>[];
+        }>>;
+        instanceGranularity: PD.BooleanParam;
+    }, import("molstar/lib/mol-repr/structure/representation").StructureRepresentationState>;
+    ArbitrarySphereRepresentationProvider: StructureRepresentationProvider<{
+        x: PD.Numeric;
+        y: PD.Numeric;
+        z: PD.Numeric;
+        l1: PD.Numeric;
+        l2: PD.Numeric;
+        l3: PD.Numeric;
+        unitKinds: PD.MultiSelect<"spheres" | "gaussians" | "atomic">;
+        includeParent: PD.BooleanParam;
+        doubleSided: PD.BooleanParam;
+        flipSided: PD.BooleanParam;
+        flatShaded: PD.BooleanParam;
+        ignoreLight: PD.BooleanParam;
+        xrayShaded: PD.Select<boolean | "inverted">;
+        transparentBackfaces: PD.Select<"on" | "off" | "opaque">;
+        bumpFrequency: PD.Numeric;
+        bumpAmplitude: PD.Numeric;
+        alpha: PD.Numeric;
+        quality: PD.Select<"auto" | "medium" | "high" | "low" | "custom" | "highest" | "higher" | "lower" | "lowest">;
+        material: PD.Group<PD.Normalize<{
+            metalness: number;
+            roughness: number;
+            bumpiness: number;
+        }>>;
+        clip: PD.Group<PD.Normalize<{
+            variant: import("Molstar/mol-util/clip").Clip.Variant;
+            objects: PD.Normalize<{
+                type: any;
+                invert: any;
+                position: any;
+                rotation: any;
+                scale: any;
+            }>[];
+        }>>;
+        instanceGranularity: PD.BooleanParam;
+    }, "arbitrary-sphere">;
+    createArbitrarySphereMesh: (ctx: any, unit: any, structure: any, theme: any, props: any, mesh: any) => import("Molstar/mol-geo/geometry/mesh/mesh").Mesh;
+}
+export default DrugflowMolstarPlugin;