chemistry / chemical-libraries

Common Chemical Libraries

Common Chemical Libraries

Open Cheminformatics Libraries written in JavaScript and working both in browser and server side (NodeJS)

Solution include following libraries:

• @chemistry/common - common interfaces
• @chemistry/elements - chemical elements table information
• @chemistry/formula - utils for parsing chemical formula
• @chemistry/math - linear algebra support
• @chemistry/molecule - molecule basic class
• @chemistry/space-groups - space groups list

Getting started:

Example of @chemistry/elements usecase;

import { ChemElement, ChemElementData } from '@chemistry/elements';

const hydrogen = ChemElement.getById(1);
console.log(hydrogen);
//   { id: 1, symbol: "H", RCow: 0.37, RVdW: 1.2, maxBonds: 1, mass: 1.00794, name: "Hydrogen", posX: 1, posY: 1, color: "#FFFFFF", color2: "#808080" }

const carbon = ChemElement.getBySymbol('C');
console.log(carbon);
//   { id: 6, symbol: "C", RCow: 0.77, RVdW: 1.7, maxBonds: 4, mass: 12.0107, name: "Carbon", posX: 2, posY: 14, color: "#909090", color2: "#000000" }

Technical description (all libraries):

• MonoRepo build with lerna
• Auto Release Script
• Typescript 3.7
• Isomorphic (for Node & browsers)
• Auto tests with JEST
• ~100% code coverage

Development Quick Start

npm install
npm run bootstrap
npm run build

Commands:

• Run unit tests: npm run test
• Start TDD flow: npm run tdd
• Run linter verification: npm run lint
• Run linter verification & fix: npm run lintfix
• Build project: npm run build

Release

git tag v2.8.0
git push --tags

License

This project is licensed under the MIT license, Copyright (c) 2019 Volodymyr Vreshch. For more information see LICENSE.md.

chemical-libraries's Issues

Adding element names translation to other languages

Hey,

what do you think to add the element name in different languages? It would be nice that the users can get the element name in their own language.

Adding more information to elements?

Hi, I'm using this library for a project I'm working on and I'm loving the work you've done so far. However, I was hoping to include more information for each element. I wanted to include electron configurations and electronegativity, pretty much everything listed in the info box of Wikipedia for elements. Should this be in a different package than the @chemistry/elements package?

Should posX and posY of elements be renamed?

posX and posY aren't really accurate as it looks like posX represents period, and posY represents group, which aren't really in the X and Y directions. I would recommend renaming them to period and group respectively. Obviously this would have to be done in a major version upgrade but I think it'd probably be worthwhile.

Adding missing elements

Hi!

This package is very handy and I appreciate the fact it is the only one that provides typical colours for elements! Kudos for that!

I am not very familiar with chemistry, but according to wikipedia there are 118 elements.

This package only provides 112 of them. Are there any chances of updating the package to add the missing elements?

Thank you!