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Commit ae30d17f authored by chenshouchao's avatar chenshouchao
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feat: 完成分子结构2d，3d图渲染组件

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package-lock.json
View file @ ae30d17f
...@@ -8560,6 +8560,11 @@ ...@@ -8560,6 +8560,11 @@
"object.assign": "^4.1.2" "object.assign": "^4.1.2"
} }
}, },
"kekule": {
"version": "0.9.7",
"resolved": "https://registry.npmmirror.com/kekule/-/kekule-0.9.7.tgz",
"integrity": "sha512-uktatJqYyv/5KQsabyte6HB3x1E7O9U461IYU/SIa6dv5ZW+pGRujYDc7XGkqGTiQjuXw1tLQ6qjUAnHawC7YQ=="
},
"kind-of": { "kind-of": {
"version": "6.0.3", "version": "6.0.3",
"resolved": "https://registry.npmjs.org/kind-of/-/kind-of-6.0.3.tgz", "resolved": "https://registry.npmjs.org/kind-of/-/kind-of-6.0.3.tgz",
...@@ -8990,6 +8995,11 @@ ...@@ -8990,6 +8995,11 @@
"resolved": "https://registry.npmjs.org/neo-async/-/neo-async-2.6.2.tgz", "resolved": "https://registry.npmjs.org/neo-async/-/neo-async-2.6.2.tgz",
"integrity": "sha512-Yd3UES5mWCSqR+qNT93S3UoYUkqAZ9lLg8a7g9rimsWmYGK8cVToA4/sF3RrshdyV3sAGMXVUmpMYOw+dLpOuw==" "integrity": "sha512-Yd3UES5mWCSqR+qNT93S3UoYUkqAZ9lLg8a7g9rimsWmYGK8cVToA4/sF3RrshdyV3sAGMXVUmpMYOw+dLpOuw=="
}, },
"ngl": {
"version": "0.10.4",
"resolved": "https://registry.npmmirror.com/ngl/-/ngl-0.10.4.tgz",
"integrity": "sha512-o08sEPEQ4AAEYvN7WIp7O1mF2X9v4Kk1zslTfGiM4mqvz6vB70Sb5t4OmrWUZ5AiSs78BF2NsrKVduzajA74og=="
},
"no-case": { "no-case": {
"version": "3.0.4", "version": "3.0.4",
"resolved": "https://registry.npmjs.org/no-case/-/no-case-3.0.4.tgz", "resolved": "https://registry.npmjs.org/no-case/-/no-case-3.0.4.tgz",
......
package.json
View file @ ae30d17f
...@@ -48,6 +48,7 @@ ...@@ -48,6 +48,7 @@
"jest": "^27.4.3", "jest": "^27.4.3",
"jest-resolve": "^27.4.2", "jest-resolve": "^27.4.2",
"jest-watch-typeahead": "^1.0.0", "jest-watch-typeahead": "^1.0.0",
"kekule": "^0.9.7",
"lodash": "^4.17.21", "lodash": "^4.17.21",
"mini-css-extract-plugin": "^2.4.5", "mini-css-extract-plugin": "^2.4.5",
"mobx": "^6.5.0", "mobx": "^6.5.0",
...@@ -55,6 +56,7 @@ ...@@ -55,6 +56,7 @@
"mobx-react-lite": "^3.4.0", "mobx-react-lite": "^3.4.0",
"mockjs": "^1.1.0", "mockjs": "^1.1.0",
"moment": "^2.29.3", "moment": "^2.29.3",
"ngl": "^0.10.4",
"postcss": "^8.4.4", "postcss": "^8.4.4",
"postcss-flexbugs-fixes": "^5.0.2", "postcss-flexbugs-fixes": "^5.0.2",
"postcss-loader": "^6.2.1", "postcss-loader": "^6.2.1",
......
public/RDKit_minimal.js 0 → 100644
View file @ ae30d17f
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public/index.html
View file @ ae30d17f
...@@ -24,7 +24,23 @@ ...@@ -24,7 +24,23 @@
work correctly both with client-side routing and a non-root public URL. work correctly both with client-side routing and a non-root public URL.
Learn how to configure a non-root public URL by running `npm run build`. Learn how to configure a non-root public URL by running `npm run build`.
--> -->
<title>React App</title> <title>云平台</title>
<script src="%PUBLIC_URL%/RDKit_minimal.js"></script>
<script>
window
.initRDKitModule()
.then(function (RDKit) {
console.log("RDKit version: " + RDKit.version());
window.RDKit = RDKit;
/**
* The RDKit module is now loaded.
* You can use it anywhere.
*/
})
.catch(() => {
// handle loading errors here...
});
</script>
</head> </head>
<body> <body>
<noscript>You need to enable JavaScript to run this app.</noscript> <noscript>You need to enable JavaScript to run this app.</noscript>
......
src/components/BusinessComponents/KekuleView/index.tsx 0 → 100644
View file @ ae30d17f
// 2d分子结构图
import { useEffect } from "react";
import { Box } from "@mui/material";
var Kekule = require("kekule").Kekule;
type IKekuleViewProps = {
id: string;
width?: string;
height?: string;
smi: string;
backgroundColor?: string;
style?: any;
onClick?: any;
toolbar?: boolean;
};
declare global {
interface Window {
RDKit: any;
}
}
const KekuleView = (props: IKekuleViewProps) => {
const {
id,
width = "100%",
height = "100%",
smi = "",
backgroundColor = "#fff",
style = {},
onClick,
toolbar = false,
} = props;
useEffect(() => {
if (smi) {
try {
let molecule = Kekule.IO.loadFormatData(
window.RDKit.get_mol(smi).get_kekule_form(),
"mol"
);
const contentBox = document.getElementById(id);
if (contentBox) {
contentBox.innerHTML = "";
}
let chemViewer = new Kekule.ChemWidget.Viewer(document);
chemViewer.setDimension(width, height);
chemViewer.setBackgroundColor(backgroundColor);
chemViewer
.appendToElem(document.getElementById(id))
.setChemObj(molecule);
chemViewer.setEnableToolbar(toolbar);
chemViewer.setAutofit(true);
chemViewer.setPadding(16);
chemViewer.setEnableDirectInteraction(false);
} catch (err) {
console.log(err);
}
}
// eslint-disable-next-line react-hooks/exhaustive-deps
}, [smi]);
return (
<Box
id={id}
sx={{
cursor: onClick ? "pointer" : "unset",
width: "100%",
height: "100%",
...style,
}}
onClick={onClick}
></Box>
);
};
export default KekuleView;
src/components/BusinessComponents/NglView/index.tsx 0 → 100644
View file @ ae30d17f
// 分子结构3D图
import { useEffect, useState } from "react";
import { Stage } from "ngl";
import { Box } from "@mui/material";
type INglViewProps = {
id: string;
content: string; // 示例数据 contentDataMock 一般取后端返回的 pdb 字段
width?: string;
height?: string;
};
const NglView = (props: INglViewProps) => {
const { id, content, width = "100%", height = "100%" } = props;
const [stage, setStage] = useState<any>(null);
const [pdb, setPdb] = useState<any>(null);
let firefox = navigator.userAgent.indexOf("FireFox") !== -1;
const MouseWheel = (e: any) => {
console.log("e", e);
e = e || window.event;
// if (e.stopProagation) {
// e.stopPropagation();
// } else {
// e.cancelBubble = true;
// }
if (e.preventDefault) {
e.preventDefault();
} else {
e.returnValue = false;
}
};
const resetStage = () => {
if (stage) {
stage.removeAllComponents();
setStage(null);
}
};
useEffect(() => {
if (content) {
let pdb = new Blob([content.trim()], { type: "text/plain" });
if (pdb) {
let contentBox = document.getElementById(id) as HTMLElement;
if (contentBox) {
contentBox.innerHTML = "";
}
firefox
? contentBox?.addEventListener("DOMMouseScroll", MouseWheel, false)
: (contentBox.onwheel = MouseWheel);
resetStage();
setStage(new Stage(id));
setPdb(pdb);
}
}
// eslint-disable-next-line react-hooks/exhaustive-deps
}, [content]);
useEffect(() => {
try {
// document.addEventListener("DOMContentLoaded", () => {
stage &&
stage.loadFile(pdb, {
ext: "pdb",
defaultRepresentation: true,
});
// });
} catch (err) {
console.log(err);
}
// eslint-disable-next-line react-hooks/exhaustive-deps
}, [stage]);
return <Box id={id} width={width} height={height}></Box>;
};
export default NglView;
// const contentDataMock = `REMARK VINA RESULT: -6.039 0.000 0.000
// REMARK INTER + INTRA: -7.654
// REMARK INTER: -7.995
// REMARK INTRA: 0.341
// REMARK UNBOUND: -0.203
// REMARK SMILES CN1C(=O)c2ccc(N3C(=O)c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4C3=O)cc2C1=O
// REMARK SMILES IDX 16 1 15 4 11 5 10 6 12 9 9 10 13 11 27 12 28 13 14 14 26 15
// REMARK SMILES IDX 29 16 8 19 7 20 30 21 6 22 31 23 5 24 32 25 3 26 33 27 2 28
// REMARK SMILES IDX 4 29 1 32 17 35 18 36 25 37 19 38 24 39 20 40 21 41 22 42
// REMARK SMILES IDX 23 43
// REMARK H PARENT
// REMARK Flexibility Score: inf
// COMPND UNNAMED
// AUTHOR GENERATED BY OPEN BABEL 3.1.0
// ATOM 1 O LIG 1 6.958 5.187 16.199 1.00 0.00 O
// ATOM 2 WAT LIG 1 7.927 4.962 13.368 1.00 0.00 W
// ATOM 3 WAT LIG 1 6.361 7.884 17.368 1.00 0.00 W
// ATOM 4 C LIG 1 8.006 4.700 16.965 1.00 0.00 C
// ATOM 5 O LIG 1 11.909 3.392 19.972 1.00 0.00 O
// ATOM 6 C LIG 1 10.833 2.980 19.589 1.00 0.00 C
// ATOM 7 WAT LIG 1 13.514 1.792 21.938 1.00 0.00 W
// ATOM 8 WAT LIG 1 12.959 6.013 18.958 1.00 0.00 W
// ATOM 9 C LIG 1 9.994 3.706 18.630 1.00 0.00 C
// ATOM 10 N LIG 1 10.171 1.809 19.872 1.00 0.00 N
// ATOM 11 C LIG 1 10.225 4.905 17.988 1.00 0.00 C
// ATOM 12 C LIG 1 8.832 2.986 18.430 1.00 0.00 C
// ATOM 13 C LIG 1 8.954 1.750 19.224 1.00 0.00 C
// ATOM 14 C LIG 1 9.212 5.403 17.165 1.00 0.00 C
// ATOM 15 C LIG 1 7.811 3.462 17.610 1.00 0.00 C
// ATOM 16 O LIG 1 8.080 0.907 19.285 1.00 0.00 O
// ATOM 17 WAT LIG 1 8.484 -1.556 20.949 1.00 0.00 W
// ATOM 18 WAT LIG 1 5.518 1.290 17.771 1.00 0.00 W
// ATOM 19 C LIG 1 10.690 0.788 20.704 1.00 0.00 C
// ATOM 20 C LIG 1 10.990 1.073 22.059 1.00 0.00 C
// ATOM 21 C LIG 1 10.894 -0.512 20.209 1.00 0.00 C
// ATOM 22 C LIG 1 11.467 0.078 22.930 1.00 0.00 C
// ATOM 23 C LIG 1 11.413 -1.466 21.079 1.00 0.00 C
// ATOM 24 C LIG 1 11.677 -1.183 22.406 1.00 0.00 C
// ATOM 25 C LIG 1 11.784 -2.870 20.853 1.00 0.00 C
// ATOM 26 C LIG 1 12.163 -2.413 23.041 1.00 0.00 C
// ATOM 27 O LIG 1 11.755 -3.417 19.771 1.00 0.00 O
// ATOM 28 N LIG 1 12.172 -3.374 22.066 1.00 0.00 N
// ATOM 29 O LIG 1 12.481 -2.503 24.210 1.00 0.00 O
// ATOM 30 WAT LIG 1 12.552 -6.299 19.526 1.00 0.00 W
// ATOM 31 WAT LIG 1 10.885 -1.889 17.340 1.00 0.00 W
// ATOM 32 C LIG 1 12.561 -4.748 22.299 1.00 0.00 C
// ATOM 33 WAT LIG 1 13.453 -5.123 25.301 1.00 0.00 W
// ATOM 34 WAT LIG 1 12.296 -0.106 26.005 1.00 0.00 W
// ATOM 35 C LIG 1 5.741 4.530 16.202 1.00 0.00 C
// ATOM 36 C LIG 1 5.748 3.131 16.178 1.00 0.00 C
// ATOM 37 C LIG 1 4.519 5.215 16.142 1.00 0.00 C
// ATOM 38 C LIG 1 4.542 2.418 16.098 1.00 0.00 C
// ATOM 39 C LIG 1 3.309 4.512 16.150 1.00 0.00 C
// ATOM 40 C LIG 1 3.324 3.112 16.136 1.00 0.00 C
// ATOM 41 N LIG 1 2.059 2.366 16.222 1.00 0.00 N
// ATOM 42 O LIG 1 1.977 1.297 15.600 1.00 0.00 O
// ATOM 43 O LIG 1 1.160 2.836 16.934 1.00 0.00 O
// ATOM 44 WAT LIG 1 -0.556 -0.307 15.704 1.00 0.00 W
// ATOM 45 WAT LIG 1 4.310 0.313 13.991 1.00 0.00 W
// ATOM 46 WAT LIG 1 -1.462 1.400 17.183 1.00 0.00 W
// ATOM 47 WAT LIG 1 1.606 5.411 18.407 1.00 0.00 W
// CONECT 1 35 4
// CONECT 4 1 14 14 15
// CONECT 5 6 6
// CONECT 6 9 10 5 5
// CONECT 7 20
// CONECT 9 11 11 12 6
// CONECT 10 13 6 19
// CONECT 11 14 9 9
// CONECT 12 15 15 9 13
// CONECT 13 12 16 16 10
// CONECT 14 4 4 11
// CONECT 15 4 12 12
// CONECT 16 13 13
// CONECT 17 21
// CONECT 18 38
// CONECT 19 10 21 21 20
// CONECT 20 19 7 22 22
// CONECT 21 19 19 17 23
// CONECT 22 20 20 24
// CONECT 23 21 25 24 24
// CONECT 24 23 23 22 26
// CONECT 25 27 27 23 28
// CONECT 26 28 24 29 29
// CONECT 27 25 25
// CONECT 28 25 32 26
// CONECT 29 26 26
// CONECT 32 28
// CONECT 35 37 37 36 1
// CONECT 36 38 38 35
// CONECT 37 39 35 35
// CONECT 38 40 36 36 18
// CONECT 39 40 40 37
// CONECT 40 38 39 39 41
// CONECT 41 42 42 40 43
// CONECT 41 43
// CONECT 42 41 41
// CONECT 43 41 41
// CONECT 44 46 46 46
// CONECT 46 44 44 44
// MASTER 0 0 0 0 0 0 0 0 47 0 47 0`;
src/react-app-env.d.ts
View file @ ae30d17f
...@@ -84,5 +84,6 @@ declare module 'lodash/cloneDeep' ...@@ -84,5 +84,6 @@ declare module 'lodash/cloneDeep'
declare module "@mui/material/Tab"; declare module "@mui/material/Tab";
declare module "tus-js-client"; declare module "tus-js-client";
declare module "uuid"; declare module "uuid";
declare module "kekule";
declare module 'ngl';
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