haddock3-analysis-components/example.local.html at main · i-VRESSE/haddock3-analysis-components · GitHub

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<!DOCTYPE html>
<html>
  <head>
    <meta charset="UTF-8" />
    <title>Analysis web component</title>
    <link href="./dist/style.css" rel="stylesheet" />
  </head>
  <body>
    <div id="root"></div>
    <script type="importmap">
      {
        "imports": {
          "react": "https://esm.sh/react",
          "react-dom": "https://esm.sh/react-dom",
          "ngl": "https://esm.sh/ngl?bundle",
          "@i-vresse/haddock3-analysis-components": "./dist/haddock3-analysis-components.js"
        }
      }
    </script>
    <script type="module">
      import { createRoot } from "react-dom";
      import { createElement } from "react";
      import { ClusterTable } from "@i-vresse/haddock3-analysis-components";

      const clusters = [
        {
          rank: 1,
          id: 1,
          size: 5,
          score: {
            mean: -5.86,
            std: 1.54,
          },
          irmsd: {
            mean: 1.81,
            std: 0.53,
          },
          fnat: {
            mean: 0.57,
            std: 0.24,
          },
          lrmsd: {
            mean: 5.07,
            std: 2.25,
          },
          dockq: {
            mean: 0.58,
            std: 0.18,
          },
          air: {
            mean: 847.55,
            std: 208.47,
          },
          desolv: {
            mean: 11.67,
            std: 3.46,
          },
          elec: {
            mean: -9.69,
            std: 3.32,
          },
          vdw: {
            mean: -2.98,
            std: 9.17,
          },
          ilrmsd: {
            mean: -2.98,
            std: 9.17,
          },
          bsa: {
            mean: -2.98,
            std: 9.17,
          },
          // cluster_1_model_1.pdb.gz is result of haddock3 docking-protein-glycan example
          best1: "/src/examples/cluster_1_model_1.pdb.gz",
          // cluster_1_model_2.pdb.gz is result of haddock3 docking-antibody-antigen example
          best2: "/src/examples/cluster_2_model_1.pdb.gz",
          best3: "/src/examples/target.pdb",
          best4: "/src/examples/target.pdb",
        },
        {
          rank: 2,
          id: 2,
          size: 10,
          score: {
            mean: -6.12,
            std: 1.23,
          },
          irmsd: {
            mean: 1.23,
            std: 0.57,
          },
          fnat: {
            mean: 0.46,
            std: 0.79,
          },
          lrmsd: {
            mean: 4.32,
            std: 2.35,
          },
          dockq: {
            mean: 0.99,
            std: 0.65,
          },
          air: {
            mean: 765.43,
            std: 321.1,
          },
          desolv: {
            mean: 9.88,
            std: 5.43,
          },
          elec: {
            mean: -8.77,
            std: 4.32,
          },
          vdw: {
            mean: -1.23,
            std: 8.77,
          },
          ilrmsd: {
            mean: -1.34,
            std: 0,
          },
          bsa: {
            mean: -2.978,
            std: 0,
          },
          best1: "/src/examples/target.pdb",
          best2: "/src/examples/target.pdb",
          best3: "/src/examples/target.pdb",
          best4: "/src/examples/target.pdb",
        },
      ];

      export const headers = [
        {
          key: "id",
          label: "ID",
        },
        {
          key: "rank",
          label: "Rank",
          sorted: "asc",
        },
        {
          key: "n",
          label: "Size",
        },
        { key: "score", label: "HADDOCK score [a.u.]", type: "stats" },
        { key: "vdw", label: "Van der Waals Energy", type: "stats" },
        { key: "elec", label: "Electrostatic Energy", type: "stats" },
        { key: "air", label: "Restraints Energy", type: "stats" },
        { key: "desolv", label: "Desolvation Energy", type: "stats" },
        { key: "irmsd", label: "interface RMSD [A]", type: "stats" },
        { key: "lrmsd", label: "ligand RMSD [A]", type: "stats" },
        { key: "ilrmsd", label: "interface-ligand RMSD [A]", type: "stats" },
        { key: "fnat", label: "Fraction of Common Contacts", type: "stats" },
        { key: "dockq", label: "DOCKQ", type: "stats" },
        { key: "bsa", label: "Buried Surface Area [A^2]", type: "stats" },
        {
          key: "best1",
          label: "Nr 01 best structure",
          type: "structure",
          sortable: false,
        },
        {
          key: "best2",
          label: "Nr 02 best structure",
          type: "structure",
          sortable: false,
        },
        {
          key: "best3",
          label: "Nr 03 best structure",
          type: "structure",
          sortable: false,
        },
        {
          key: "best4",
          label: "Nr 04 best structure",
          type: "structure",
          sortable: false,
        },
      ];

      createRoot(document.getElementById("root")).render(
        createElement(ClusterTable, { headers, clusters })
      );
    </script>
  </body>
</html>