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Generate molecular structure depictions in pure JavaScript.","maintainers":[{"name":"daenuprobst","email":"daenuprobst@gmail.com"},{"name":"xavierholt","email":"xavierholt@gmail.com"},{"name":"afloresep","email":"afloresep01@gmail.com"}],"readme":"# SmilesDrawer 2.0\n\nNo server, no images, no templates, just a SMILES 😊\n\nCurrent Version: **2.4.1**\n\n<table style=\"width: 100%; table-layout: fixed\">\n    <tbody>\n        <tr>\n            <td><a href=\"https://reymond-group.github.io/smilesDrawer/\">Home - live preview & presets</a></td>\n            <td><a href=\"https://reymond-group.github.io/smilesDrawer/playground\">Playground - single molecule</a></td>\n        </tr>\n        <tr>\n            <td><a href=\"https://reymond-group.github.io/smilesDrawer/\"><img src=\"https://github.com/reymond-group/smilesDrawer/raw/master/readme/website.png\"></a></td>\n            <td><a href=\"https://reymond-group.github.io/smilesDrawer/playground\"><img src=\"https://github.com/reymond-group/smilesDrawer/raw/master/readme/playground.png\"></a></td>\n        </tr>\n        <tr>\n            <td><a href=\"https://reymond-group.github.io/smilesDrawer/playground/?mode=batch\">Playground - batch rendering</a></td>\n            <td><a href=\"https://reymond-group.github.io/smilesDrawer/getting-started/\">Documentation</a></td>\n        </tr>\n        <tr>\n            <td><a href=\"https://reymond-group.github.io/smilesDrawer/playground/?mode=batch\"><img src=\"https://github.com/reymond-group/smilesDrawer/raw/master/readme/batch.png\"></a></td>\n            <td><a href=\"https://reymond-group.github.io/smilesDrawer/getting-started/\"><img src=\"https://github.com/reymond-group/smilesDrawer/raw/master/readme/docs.png\"></a></td>\n        </tr>\n    </tbody>\n</table>\n\n### Examples in Specific Frameworks\n\n<details>\n    <summary>Svelte </summary>\n\n```html\n<!--file:Molecule.svlete-->\n<!--Tested against v2.1.7 of smiles-drawer-->\n<script>\n    import { afterUpdate } from \"svelte\";\n    import SmilesDrawer from \"smiles-drawer\";\n\n    export let smiles = \"\";\n\n    const SETTINGS = {\n        width: 300,\n        height: 200,\n    };\n    let drawer = new SmilesDrawer.SvgDrawer(SETTINGS);\n    let svgElement;\n\n    afterUpdate(() => {\n        SmilesDrawer.parse(smiles, function (tree) {\n            drawer.draw(tree, svgElement, \"light\");\n        });\n    });\n</script>\n\n<div>\n    <svg bind:this={svgElement} data-smiles={smiles} />\n</div>\n\n<style>\n    svg {\n        width: 300px;\n        height: 200px;\n    }\n</style>\n\n<!--usage-->\n<Molecule smiles=\"CCCO\" />\n```\n\n</details>\n\n### Please cite\n\nIf you use this code or application, please cite the original paper published by the Journal of Chemical Information and Modeling: [10.1021/acs.jcim.7b00425](http://dx.doi.org/10.1021/acs.jcim.7b00425)\n\n## Legacy Documentation\n\nAs of now, there is full backwards compatibility.\n\n### Examples\n\nAn example using the light theme can be found [here](http://doc.gdb.tools/smilesDrawer/sd/example/index_light.html), while one using the dark theme can be found [here](http://doc.gdb.tools/smilesDrawer/sd/example/index.html) . The colors of SmilesDrawer are completely configurable.\n\nExamples showing molecules from different databases:\n\n- [Drugbank](http://doc.gdb.tools/smilesDrawer/sd/test/browser.html?set=drugbank)\n- [GDB-17](http://doc.gdb.tools/smilesDrawer/sd/test/browser.html?set=gdb17)\n- [FDB-17](http://doc.gdb.tools/smilesDrawer/sd/test/browser.html?set=fdb)\n- [SureChEMBL](http://doc.gdb.tools/smilesDrawer/sd/test/browser.html?set=schembl)\n- [ChEMBL](http://doc.gdb.tools/smilesDrawer/sd/test/browser.html?set=chembl)\n\nA very simple JSFiddle example can be found [here](https://jsfiddle.net/zjdtkL57/1/). This example shows the `SmilesDrawer.apply()` functionality which draws the structure for every `canvas` element with a `data-smiles` attribute. E.g. `<canvas data-smiles=\"C1CCCCC1\"></canvas>`\n\n### Experimental Features\n\nIf you experience problems with the drawing of complex ring systems (including very long bonds), enable the `experimentalSSSR` option.\n\n### \"Installation\"\n\nYou can find the latest release in the `dist` folder.\n\n<!--SmilesDrawer is available from the unpkg content delivery network:\n\n```\nhttps://unpkg.com/smiles-drawer@2/dist/smiles-drawer.min.js\n```\n\nYou can easily get smiles-drawer using yarn:\n\n```\nyarn add smiles-drawer\n```\n\nor you can just download the files from here.-->\n\n### Building Smiles Drawer\n\nSee `CONTRIBUTING.md` for how to get the code and build your own custom version.\n\n### Getting Started\n\nTo get a simple input box which lets the user enter a SMILES and then display it in a canvas, the following minimal example is sufficient.\nIn order to have nice consistent font rendering you have to include the droid sans font from google fonts.\n\n```html\n<!DOCTYPE html>\n<html>\n  <head>\n    <meta charset=\"utf-8\" />\n    <meta http-equiv=\"x-ua-compatible\" content=\"ie=edge\" />\n    <title>Smiles Drawer Example</title>\n    <meta name=\"description\" content=\"A minimal smiles drawer example.\" />\n    <meta name=\"viewport\" content=\"width=device-width, initial-scale=1\" />\n\n    <link\n      href=\"https://fonts.googleapis.com/css?family=Droid+Sans:400,700\"\n      rel=\"stylesheet\"\n    />\n  </head>\n  <body>\n    <input id=\"example-input\" name=\"example-input\" />\n    <canvas id=\"example-canvas\" width=\"500\" height=\"500\"></canvas>\n\n    <script src=\"https://unpkg.com/smiles-drawer@2/dist/smiles-drawer.min.js\"></script>\n    <script>\n      let input = document.getElementById(\"example-input\");\n      let options = {};\n\n      // Initialize the drawer to draw to canvas\n      let smilesDrawer = new SmilesDrawer.Drawer(options);\n      // Alternatively, initialize the SVG drawer:\n      // let svgDrawer = new SmilesDrawer.SvgDrawer(options);\n\n      input.addEventListener(\"input\", function() {\n        // Clean the input (remove unrecognized characters, such as spaces and tabs) and parse it\n        SmilesDrawer.parse(input.value, function(tree) {\n          // Draw to the canvas\n          smilesDrawer.draw(tree, \"example-canvas\", \"light\", false);\n          // Alternatively, draw to SVG:\n          // svgDrawer.draw(tree, 'output-svg', 'dark', false);\n        });\n      });\n    </script>\n  </body>\n</html>\n```\n\nSee the example folder for a more complete example.\n\n### Options\n\nThe options are supplied to the constructor as shown in the example above.\n\n```javascript\nlet options = { ... };\nlet smilesDrawer = new SmilesDrawer.Drawer(options);\n```\n\nThe following options are available:\n\n| Option                                                          | Identifier                  | Data Type                           | Default Value |\n| --------------------------------------------------------------- | --------------------------- | ----------------------------------- | ------------- |\n| Drawing width                                                   | width                       | number                              | 500           |\n| Drawing height                                                  | height                      | number                              | 500           |\n| Bond thickness                                                  | bondThickness               | number                              | 1.0           |\n| Bond length                                                     | bondLength                  | number                              | 30            |\n| Short bond length (e.g. double bonds) as a fraction of bond length | shortBondLength            | number                              | 0.8           |\n| Bond spacing (e.g. space between double bonds)                  | bondSpacing                 | number                              | 0.17 \\* 30    |\n| Atom Visualization                                              | atomVisualization           | string ['default', 'balls', 'none'] | 'default'     |\n| Large Font Size (in pt for elements)                            | fontSizeLarge               | number                              | 11            |\n| Small Font Size (in pt for numbers)                             | fontSizeSmall               | number                              | 3             |\n| Padding                                                         | padding                     | number                              | 10.0          |\n| Use experimental SSSR                                           | experimentalSSSR            | boolean                             | false         |\n| Show explicit carbons                                           | showCarbons                 | string ['none', 'default', 'terminal', 'acyclic', 'all'] | 'default'     |\n| Show terminal carbons (deprecated; use `showCarbons`)           | terminalCarbons             | boolean                             | false         |\n| Show explicit hydrogens                                         | explicitHydrogens           | boolean                             | true          |\n| Overlap sensitivity                                             | overlapSensitivity          | number                              | 0.42          |\n| # of overlap resolution iterations                              | overlapResolutionIterations | number                              | 1             |\n| Draw concatenated terminals and pseudo elements                 | compactDrawing              | boolean                             | true          |\n| Draw isomeric SMILES if available                               | isomeric                    | boolean                             | true          |\n| Debug (draw debug information to canvas)                        | debug                       | boolean                             | false         |\n| Color themes                                                    | themes                      | object                              | see below     |\n\nThe default options are defined as follows:\n\n```javascript\n{\n    width: 500,\n    height: 500,\n    bondThickness: 1.0,\n    bondLength: 30,\n    shortBondLength: 0.8,\n    bondSpacing: 0.17 * 30,\n    atomVisualization: 'default',\n    isomeric: true,\n    debug: false,\n    showCarbons: 'default',\n    terminalCarbons: false,\n    explicitHydrogens: true,\n    overlapSensitivity: 0.42,\n    overlapResolutionIterations: 1,\n    compactDrawing: true,\n    fontFamily: 'Arial, Helvetica, sans-serif',\n    fontSizeLarge: 11,\n    fontSizeSmall: 3,\n    padding: 10.0,\n    experimentalSSSR: false,\n    themes: {\n        dark: {\n            C: '#ffffff',\n            O: '#e74c3c',\n            N: '#3498db',\n            F: '#27ae60',\n            CL: '#16a085',\n            BR: '#d35400',\n            I: '#8e44ad',\n            P: '#d35400',\n            S: '#f1c40f',\n            B: '#e67e22',\n            SI: '#e67e22',\n            H: '#aaaaaa',\n            BACKGROUND: '#141414'\n        },\n        light: {\n            C: '#222222',\n            O: '#e74c3c',\n            N: '#3498db',\n            F: '#27ae60',\n            CL: '#16a085',\n            BR: '#d35400',\n            I: '#8e44ad',\n            P: '#d35400',\n            S: '#f1c40f',\n            B: '#e67e22',\n            SI: '#e67e22',\n            H: '#666666',\n            BACKGROUND: '#ffffff'\n        }\n    }\n};\n```\n\nAdditional built-in themes include `oldschool`, `solarized`, and `solarized-dark`.\n\n`showCarbons` controls when explicit carbon labels are drawn:\n- `\"none\"` never labels plain carbons;\n- `\"default\"` is the usual skeletal notation;\n- `\"terminal\"` matches the former `terminalCarbons: true` behavior (explicit labels on terminal carbons such as methyl groups);\n- `\"acyclic\"` labels every carbon that is not part of a ring;\n- `\"all\"` labels every carbon, including ring atoms.\n\nIf `showCarbons` is `\"default\"` and `terminalCarbons` is `true`, the effective mode is `\"terminal\"` (legacy compatibility until v3.0).\n\n\n### Usage\n\nAn instance of SmilesDrawer is able to draw to multiple targets. Initialize SmilesDrawer once for each set of options (you would initialize two different objects if you were to draw in two different sizes).\n\n```javascript\nlet smilesDrawer = new SmilesDrawer.Drawer({ width: 250, height: 250 });\n```\n\nIn order to depict a SMILES string it has to be parsed using SmilesDrawer's SMILES parser, which is encapsulated in the static function `SmilesDrawer.parse()` where the first argument is the SMILES string and the second argument a callback for a successful parsing. The third argument provides a way to handle errors using a callback.\n\n```javascript\nSmilesDrawer.parse('C1CCCCC1', function (tree) {\n    smilesDrawer.draw(tree, 'output-canvas', 'light', false);\n}, function (err) {\n    console.log(err);\n}\n```\n\nThe function `smilesDrawer.draw()` requires two and accepts up to four arguments. The first argument is the parse tree returned by the parse function (through the callback), the second is the `id` of a HTML canvas element on which the structure will be drawn. The two optional arguments are whether to use the light or dark theme (defaults to `'light'`) and whether to only compute properties such as ring count, hac, etc. and not depict the structure (defaults to `false`).\n\n### API\n\nThe SmilesDrawer object exposes methods that can be used for purposes other than drawing chemical structures.\n\n| Method                  | Description                                                                       | Returns  |\n| ----------------------- | --------------------------------------------------------------------------------- | -------- |\n| `getMolecularFormula()` | Returns the molecular formula, eg. C22H30N6O4S, of the currently loaded molecule. | `String` |\n\n### Bridged Rings\n\nBridged rings are positioned using the Kamada–Kawai algorithm. If there is a bridged ring in the molecule, explicitly defined aromatic rings are not drawn with a circle inside the ring, but with dashed gray lines where double bonds would be.\n\n### Contributors\n\nThank you for contributing:\n\n- SRI International's CSE group (For the excellent SVG support)\n- [ohardy](https://github.com/ohardy)\n- [Kevin Burk](https://github.com/xavierholt)\n- [Alejandro Flores](https://github.com/afloresep)\n- [Daniel Probst](https://github.com/daenuprobst)\n","readmeFilename":"README.md"}