npm package discovery and stats viewer.

Discover Tips

  • General search

    [free text search, go nuts!]

  • Package details

    pkg:[package-name]

  • User packages

    @[username]

Sponsor

Optimize Toolset

I’ve always been into building performant and accessible sites, but lately I’ve been taking it extremely seriously. So much so that I’ve been building a tool to help me optimize and monitor the sites that I build to make sure that I’m making an attempt to offer the best experience to those who visit them. If you’re into performant, accessible and SEO friendly sites, you might like it too! You can check it out at Optimize Toolset.

About

Hi, 👋, I’m Ryan Hefner  and I built this site for me, and you! The goal of this site was to provide an easy way for me to check the stats on my npm packages, both for prioritizing issues and updates, and to give me a little kick in the pants to keep up on stuff.

As I was building it, I realized that I was actually using the tool to build the tool, and figured I might as well put this out there and hopefully others will find it to be a fast and useful way to search and browse npm packages as I have.

If you’re interested in other things I’m working on, follow me on Twitter or check out the open source projects I’ve been publishing on GitHub.

I am also working on a Twitter bot for this site to tweet the most popular, newest, random packages from npm. Please follow that account now and it will start sending out packages soon–ish.

Open Software & Tools

This site wouldn’t be possible without the immense generosity and tireless efforts from the people who make contributions to the world and share their work via open source initiatives. Thank you 🙏

© 2024 – Pkg Stats / Ryan Hefner

openbabel

v1.2.3

Published

An OpenBabel port for Node.js

Downloads

24

Readme

NPM version npm Travis build status Dependency Status npm npm Gitter

Open Babel Binding for Node.js

Open Babel is a chemical toolbox designed to speak the many languages of chemical data written in C++. Now you can use the Open Babel features in node.js !

First of all you should install openbabel with header files.

sudo apt-get install libopenbabel-dev

Then you can easily install this package using npm

npm install openbabel

Install openbabel using brew

brew install open-babel
npm install openbabel

Check the Documentation API for more details.

Use the openbabel module in your project.

var ob = require('openbabel');

Create an instance of ob.Conversion :

var conversion = new ob.Conversion();
var mol = conversion.setInFormat('smiles').read('C1CCCC1');
console.log(mol.atomsCount);

And you can use fs to read chimcal data from files :

var fs = require('fs');

var data = readFileSync('methane.smiles');
var conversion = new ob.Conversion();
var mol = conversion.setInFormat('smiles').read(data);
console.log(mol.atomsCount);

Use an ob.Conversion instance :

var str = conversion.setOutFormat('mol').write(mol);
console.log(str);

And also you can export it as a file :

var str = conversion.setOutFormat('mol').write();
fs.writeFileSync('methane.mol', str);

Create an instance of ob.Conversion using The ob.Conversion.findForceField factory :

var ff = ob.Conversion.findForceField('mmff94');
ff.setup(mol);
console.log(ff.energy);

Call one of systematicRotorSearch, randomRotorSearch, weightedRotorSearch. (Read more in API)

console.log(ff.energy); // Before getting conformer
ff.systematicRotorSearch();
console.log(ff.energy); // After getting conformer

You can get data which is set for an atom by calling getData method such as FFAtomType.

ff.prepareAtomTypes();
console.log(mol.atoms[0].getData('FFAtomType'));