butlerov v0.0.15

Butlerov - a free and open source chemical structure editor written in Typescript and based on Konva.js.

For now, it is meant to be used to edit files in Mol format, because I need this badly. Other formats and SMILES might be supported later, as well as more advanced chemical drawing of multiple fragments and chemical artwork.

The package is named after Alexander M. Butlerov (1828-1886), a Russian chemist who proposed the idea that order of atom connection matters for organic compounds, so basically introduced chemical structures.

Demo and current features

A demo of the current version is available at Codepen: https://codepen.io/eizemazal/pen/ExQzmoJ

Use both your mouse and your keyboard for fast drawing. The context menu (inspired by Blender 3D editor software) is invoked by space bar when the mouse is over a bond or atom. The hot keys are specified in the menu.

Installation and use

npm i butlerov
// or <script src="https://unpkg.com/butlerov/dist/butlerov.js"></script>

import { MoleculeEditor } from "butlerov";
// or use window.butlerov.MoleculeEditor global object

// bind editor to div element
const element = document.getElementById("div-element");
const editor = MoleculeEditor.from_html_element(element);

// load molfile format from string mol_string
editor.load_from_mol_string(mol_string);

// attach handler to onchange event, and get the mol string from the editor
editor.onchange = function() { console.log(editor.get_mol_string()); }

Local build / contribs

Clone, build from source and test locally:

git clone git@github.com:eizemazal/butlerov.git
cd butlerov
npm i
npm run build
firefox demo/test.html

Open demo/test.html in browser, and see how it works.

Run tests: npm run test

Automated tests require node-canvas package that is dependent on many graphic libs installed on your system. If it does not work out of the box, follow instructions for your platform here: https://github.com/Automattic/node-canvas. For example, for MacOS, the following dependencies are to be installed:

brew install pkg-config cairo pango libpng jpeg giflib librsvg

(For Mac M1, I had to switch to node v.14.19 to run tests, because node and libs must be built with the same architecture).

The project uses eslint. I am developing using VS code and eslint plugin. Contributions are highly welcome.

License

Butlerov is developed for the use in cheminformatics projects by Lumiprobe Group. Brought to public domain under MIT license for the use in both commercial and non-commercial projects.