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CH5M3D: an HTML5 program for creating 3D molecular structures.

Clarke W Earley1

  • 1Department of Chemistry, Kent State University at Stark, 6000 Frank Ave, NW, North Canton, OH 44720, USA. cearley@kent.edu.

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|November 20, 2013
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Summary
This summary is machine-generated.

A new JavaScript library enables easy creation of web pages with interactive 3D molecular structures. This tool allows viewing and editing small molecules for educational or research purposes, running on any HTML5-compatible browser.

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Area of Science:

  • Computational Chemistry
  • Web Development
  • Molecular Visualization

Background:

  • Limited availability of web-based tools for editing 3D molecular structures.
  • Need for a lightweight, browser-compatible solution for molecular visualization and manipulation.

Purpose of the Study:

  • To develop a JavaScript library for creating interactive 3D molecular structure web applications.
  • To provide a tool for both educational use and researchers needing to view/edit small molecules.

Main Methods:

  • Utilized JavaScript and HTML5 Canvas for rendering 2D representations of 3D molecular structures.
  • Implemented standard techniques for 3D display on a 2D canvas.
  • Developed functionalities for accessing structural information (bond lengths, angles) and editing atoms/bonds.

Main Results:

  • Created a lightweight JavaScript library (ch5m3d.js, ≈75 kb) for interactive 3D molecular structure web pages.
  • Enabled users to view, edit, and rotate molecular structures directly in a web browser.
  • Provided routines for reading structures from web servers or local computers and creating structure galleries.

Conclusions:

  • The ch5m3d.js library offers a simple method for embedding interactive 3D molecular structures into web pages.
  • No web server is required, and installation is straightforward, making it accessible for various users.
  • The library is released under the GNU GPL v3 open-source license, promoting accessibility and further development.