d3-molecule

Project Title: d3-molecule

d3-molecule is an open-source library for learning Chemical Bonding in an interactive way.

Version History

Version	Date	Brief Description	Author(s)
v1.0.0	2017/03/01	Initial creation	[e-mail]
v1.0.3	2017/03/01	Update Readme	[e-mail]
v1.1.1	2017/12/31	Update Readme	[e-mail]
v2.0.0	2018/02/07	Visualize organic chemical structures based on IUPAC conventions	[e-mail] [e-mail]

Usage and Features

• Clicking the atom selects it
• Clicking on 2 atoms, joins them by a bond
• Clicking on a bond, toggles the bond type
• Clicking on a view port, locks and unlocks it from movement
• Double clicking a bond, removes it
• Double clicking an atom, removes it and its bonds
• Lock/ Unlock atoms to their position if needed.
• Hide/ Show atoms if needed.
• Drag and Resizing of molemethaneculecule container
• Option to Export molecule as a PNG image
• Configurable forces, constants of force directed graph for the molecule
• Configurable style parameters for canvas, atoms, bonds
• Visualize organic chemical structures based on IUPAC conventions.

Features WIP

• Molecule Reaction components
• Loading examples directly from standard notations like SMILE
• 3-D support

Check out an example here. Demo

Installation

Download d3-molecule using npm.

npm install d3-molecule --save-dev
cd d3-molecule
npm install

To use this library then, simply include d3.js, jquery, Molecule.js and Molecule.css:

<script src="/path/to/jquery.min.js"></script>
<script src="/path/to/d3.min.js"></script>
<link href="/path/to/dist/css/Molecule.css">
<script src="/path/to/dist/js/Molecule.js"></script>

Basic Usage

To use this library, you must create a container element and instantiate a new Molecule:

<div id="container"></div>

Data

var data = {
    "nodes": [
      {
        "id": 0,
        "atom": "Mg",
        "charge":""
        "size": 24
      },
      {
        "id": 1,
        "atom": "Cl",
        "charge":""
        "size": 35
      },
      {
        "id": 2,
        "atom": "Cl",
        "charge":""
        "size": 35
      }
    ],
    "links": [
      {
        "source": 0,
        "target": 1,
        "bond": 1
      },
      {
        "source": 0,
        "target": 2,
        "bond": 1
      }
    ]
  }

Setting chart parameters

    var options = {
        domElement: "#container",
        uniqueId: 1,
        width: 500, 
        height: 500,
        borderThickness: 1,
        borderColor: "#ffffff",
        background: "#ffffff",
        charge: -1000,
        friction: 0.9,
        alpha: 0.1,
        theta: 0.8,
        linkStrength: 1,
        gravity: 0.1,
        maxAtomRadius: 6,
        colorScheme:["#2AA9CC", "#FCF78A"],
        bondThickness: 2,
        bondColor: "#000000",
        atomBorderThickness: 2,
        atomBorderColor: "#000000",
        atomTextColor: "#000000",
        atomSizeBasis: "Atomic Radius",
        boundingBox: true,
        borderRadiusX: 5,
        borderRadiusY: 5,
        detailedTooltips: true
    };

    var molecule = new Molecule(data,options);
    molecule.render();

Options

Option	Description	Type	Example
domElement	The DOM element to append the molecule to	string	'#container'
uniqueId	A Unique ID in case multiple molecules are added (as in the demo)	number	1
width	Width of the svg container	number	500
height	Height of the svg container	number	500
borderThickness	Thickness of the border of the svg container	number	1
borderColor	Color of the border of the svg container	string	'#000000'
background	Background color of the svg container	string	'#FFFFFF'
charge	The Repulsion/ Attraction force between atoms	number	-1000
friction	The friction parameter of a force directed graph	number	0.9
alpha	The alpha parameter of a force directed graph	number	0.1
theta	The theta parameter of a force directed graph	number	0.8
linkStrength	The linkStrength parameter of a force directed graph	number	1
gravity	The gravity parameter of a force directed graph	number	0.1
maxAtomRadius	Radius of the biggest atom in the molecule	number	6
colorScheme	Color scheme of the atoms	list	["#2AA9CC", "#FCF78A"]
bondThickness	Bond thickness	number	1
bondColor	Bond Color	string	'#000000'
atomBorderThickness	Atom border thickness	string	1
atomBorderColor	Atom border color	string	'#000000'
atomTextColor	Atom text color	string	'#000000'
atomSizeBasis	Basis on which the atom circle svgs be rendered	string	'Atomic Radius'
boundingBox	If the molecule should be constrained inside the svg container	boolean	true
borderRadiusX	SVG container's border (X) parameter	number	5
borderRadiusY	SVG container's border (Y) parameter	number	5
detailedTooltips	If detailed info about the element to be shown on hover or not	boolean	true

Bond Types include :-

• Single
• Double
• Triple
• Quadruple
• Wedged
• Wavy
• Dotted
• Dashed (Stripes)
• Dashed (Gradient)
• Arc

Test (WIP)

• Unit test cases in the testrunner.html
• Start a simple HTTP server and go to http://localhost:/testrunner.html
• The test cases will run for the demo example

Author

Arpit Narechania [e-mail]

---

New Feature of Organic Compounds (added on Jan-2018)

• The new module IUPACname.js adds functionality of searching organic compounds using IUPAC names.
• This library allows you to add the side groups including methyl, ethyl and propyl on the main chain.
• Note that the library doesn't cover all names for organic compounds.

Types of organic compounds:

Organic Compounds
Alkanes
Alkenes
Alkynes
Alkyl halides
Alcohols
Ethers
Aldehydes
Ketones
Carboxylic Acids
Esters
Amines
Amides

Limitations for IUPAC name search:

• The maximum number of carbon is 12.
• The double bond, triple bond, -OH, -C=O- are at the end of the main chain.
• The amide is always primary amide.
• More diverse functionality will be updated.

Examples for using organic compounds

Organic Compounds	Example
Alkanes	methane, 2-methyl-4-ethyloctane
Alkenes	ethene, 2-methyl-4-ethyloctene
Alkynes	ethyne, 2-methyl-4-ethyloctyne
Alkyl halides	3-fluoro-4-ethyloctyne
Alcohols	ethanol
Ethers	ethyl methyl ether
Aldehydes	3-methylbutanal
Ketones	propanone
Carboxylic Acids	ethanoic acid
Esters	methyl propanoate
Amines	ethyl methyl amine
Amides	butamide

Author for Organic Compounds

• Ying Wang [e-mail]
• Shivaram Sitaram [e-mail]

License

MIT (https://opensource.org/licenses/MIT.)