chem2dview
v0.0.9
Published
本项目是基于ketcher的封装，用于在网页上展示化学结构。[ketcher](https://github.com/epam/ketcher) ## 目录架构 - components：存放组件 - docs：存放文档 - src：存放开发时源码 ## 使用方式 ```bash npm i chem2dview yarn add chem2dview ``` ## Example ```bash cd docs yarn install yarn dev ``` ## 组件列表 ### Chem2DIM
Maintainers
freedomclannadReadme
Chem2DView
项目简介：
本项目是基于ketcher的封装，用于在网页上展示化学结构。ketcher
目录架构
- components：存放组件
- docs：存放文档
- src：存放开发时源码
使用方式
npm i chem2dview
yarn add chem2dviewExample
cd docs
yarn install
yarn dev组件列表
Chem2DIMG: 用于展示化学结构的图片
import { Chem2DIMG } from "chem2dview";
function App() {
const mol = `Benzene
Ketcher 8152413542D 1 1.00000 0.00000 0
12 13 0 0 0 0 0 0 0 0999 V2000
7.3848 -1.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1152 -1.7746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2516 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1152 -2.7755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3848 -2.7800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2538 -3.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9812 -3.2755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7115 -3.2739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8476 -2.7748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7121 -4.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9819 -4.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8512 -4.7749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3 1 2 0 0 0
1 5 1 0 0 0
5 6 2 0 0 0
6 4 1 0 0 0
4 2 2 0 0 0
2 3 1 0 0 0
4 7 1 0 0 0
9 7 2 0 0 0
7 11 1 0 0 0
11 12 2 0 0 0
12 10 1 0 0 0
10 8 2 0 0 0
8 9 1 0 0 0
M END`;
return (
<div>
<Chem2DIMG mol={mol} previewButton={{ placement: "bottomRight" }}></Chem2DIMG>
</div>
);
}
export default App;
API
| 名称 | 类型 | 默认值 | 描述 | | -------------- | --------------------------- | ------ | ------------------------------------------------------------ | | id | string | - | 内部需求id寻找相应的节点，如外部需要根据需求给定相应的id值 | | mol | string | - | mol格式字符串 | | rootClassName | string | - | 最外层的的样式控制 | | boxClassName | String | - | 照片容器的样式控制 | | width | number | 400 | 生成分子svg宽度 | | height | number | 400 | 生成分子svg高度 | | options | any | - | 自定义svg生成内容，暂且未整理，后续整理 | | highlight | HighlightMol | - | 分子高亮内容 | | error | React.ReactNode | - | 自定义错误内容 | | preview | boolean | ImagePreviewType | true | 自定义预览内容，具体参考https://www.npmjs.com/package/rc-image里面的PreviewType | | previewButton | PreviewButtonType | - | 自定义图片上开关按钮内容 | | loadingOptions | LoadingType | - | 自定义加载过程内容 |
类型
HighlightMol
| 参数 | 说明 | 类型 | 默认值 | 版本 | | ----- | ---------------- | -------- | ------ | ---- | | atoms | 显示高亮原子序号 | number[] | - | | | bonds | 显示高亮线框序号 | number[] | - | | | color | 显示颜色 | string | - | |
PreviewButtonType
| 参数 | 说明 | 类型 | 默认值 | 版本 | | --------- | -------------- | ----------------------------------- | ------ | ---- | | icon | 显示预览Icon | React.ReactNode | - | | | className | 显示预览class | string | - | | | placement | 显示预览的位置 | ImagePlacement| PlacementPosition | - | |
ImagePlacement
type ImagePlacement = "topLeft" | "topRight" | "bottomLeft" | "bottomRight";PlacementPosition
type PlacementPosition = {
top?: number;
bottom?: number;
left?: number;
right?: number;
};LoadingType
| 参数 | 说明 | 类型 | 默认值 | 版本 | | --------- | -------------- | --------------- | ------ | ---- | | icon | loading的Icon | React.ReactNode | - | | | className | loading的class | string | - | |
KetcherEdit:化学编辑器
说明：此封装为分离版本，需要ketcher的indigo-service配合，相关的docker脚本命令在docker/下，按照当前版本
import { KetcherEdit } from "chem2dview";
import "ketcher-react/dist/index.css";
function App() {
return (
<div>
<div style={{ width: "1000px", height: "600px" }}>
<KetcherEdit
staticResourcesUrl={"./"}
buttons={{
fullscreen: {
hidden: true
},
settings: {
hidden: true
}
}}
/>
</div>
</div>
);
}
export default App;
API
| 参数 | 说明 | 类型 | 默认值 | 版本 | | --------------------- | ---------------------------- | --------------------- | ------ | ---- | | staticResourcesUrl | 请求地址 | string | "./" | | | structServiceProvider | indego-service接口对象 | StructServiceProvider | "/v2" | | | buttons | 控制画板上按钮 | ButtonsConfig | - | | | onChangeSmiles | 画板分子改变返回对应的smiles | (smiles) => void | - | | | onLoad | 分子插件加载完成后回调 | () => void | - | |
类型
ButtonsConfig
ButtonsConfig = {
[buttonName in ButtonName]?: ButtonConfig;
}
interface ButtonConfig {
hidden?: boolean;
}
type ButtonName =
'layout' |
'clean' |
'arom' |
'dearom' |
'cip' |
'check' |
'analyse' |
'recognize' |
'miew' |
'settings' |
'help' |
'about' |
'fullscreen' |
'sgroup' |
'reaction-plus' |
'arrows' |
'reaction-arrow-open-angle' |
'reaction-arrow-filled-triangle' |
'reaction-arrow-filled-bow' |
'reaction-arrow-dashed-open-angle' |
'reaction-arrow-failed' |
'reaction-arrow-both-ends-filled-triangle' |
'reaction-arrow-equilibrium-filled-half-bow' |
'reaction-arrow-equilibrium-filled-triangle' |
'reaction-arrow-equilibrium-open-angle' |
'reaction-arrow-unbalanced-equilibrium-filled-half-bow' |
'reaction-arrow-unbalanced-equilibrium-open-half-angle' |
'reaction-arrow-unbalanced-equilibrium-large-filled-half-bow' |
'reaction-arrow-unbalanced-equilibrium-filled-half-triangle' |
'reaction-arrow-elliptical-arc-arrow-filled-bow' |
'reaction-arrow-elliptical-arc-arrow-filled-triangle' |
'reaction-arrow-elliptical-arc-arrow-open-angle' |
'reaction-arrow-elliptical-arc-arrow-open-half-angle' |
'reaction-mapping-tools' |
'reaction-automap' |
'reaction-map' |
'reaction-unmap' |
'rgroup' |
'rgroup-label' |
'rgroup-fragment' |
'rgroup-attpoints' |
'shape' |
'shape-ellipse' |
'shape-rectangle' |
'shape-line' |
'text' |
'enhanced-stereo';ref
可以使useKetcherEditHook进行获取KetcherRef
| 属性名 | 类型 | 描述 |
| ------------------- | ------------------------------------------------------------ | ---------------------------------------------- |
| ketcher | Ketcher | undefined | Ketcher 实例对象（可用于底层操作或调试） |
| setMoleculeRender | (mol: string) => void | 设置并渲染分子结构，不修改原始数据，仅用于展示 |
| setMolecule | (structure: string) => void | 设置分子结构，会同步到编辑器内部状态 |
| getMolecule | () => Promise<string | undefined> | 获取当前编辑器中的分子结构（molfile 格式） |
| getSmiles | () => Promise<string | undefined> | 获取当前分子的 SMILES 表达式 |
| getSdf | (molfileFormat?: MolfileFormat) => Promise<string | undefined> | 获取当前分子的 SDF 表达（支持多种格式） |
| clear | () => void | 清空当前编辑器内容 |
import { KetcherEdit, useKetcherEditHook } from "chem2dview";
import "ketcher-react/dist/index.css";
function App() {
const { KetcherRef } = useKetcherEditHook();
return (
<div>
<div style={{ width: "1000px", height: "600px" }}>
<KetcherEdit
ref={KetcherRef}
staticResourcesUrl={"./"}
buttons={{
fullscreen: {
hidden: true
},
settings: {
hidden: true
}
}}
/>
</div>
</div>
);
}
export default App;