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

chemistry/chemical-libraries

Common Chemical Libraries

Solution include following libraries:

Getting started:

Technical description (all libraries):

Development Quick Start

Commands:

Release

License