Huge News!Announcing our $40M Series B led by Abstract Ventures.Learn More

openchemlib-utils

Advanced tools

Socket logo

Install Socket

Detect and block malicious and high-risk dependencies

Install

openchemlib-utils

Various utilities that extends openchemlib-js like HOSE codes or diastereotopic IDs


Version published
Weekly downloads
219
decreased by-84.92%
Maintainers
4
Weekly downloads
 
Created

openchemlib-utils

NPM version build status npm download

.

Installation

$ npm i openchemlib-utils

Usage

import OCL from 'openchemlib'; // version should be greater than 7.4

import { getPathsInfo, initOCL } from 'openchemlib-utils';
initOCL(OCL);

const molecule = OCL.Molecule.fromSmiles('CCCCC');

const paths = getPathsInfo(molecule, {
  fromLabel: 'H',
  toLabel: 'H',
  minLength: 1,
  maxLength: 4,
});

console.log(paths);

We will add more examples in /examples.

API Documentation

License

MIT

FAQs

Package last updated on 08 May 2024

Did you know?

Socket

Socket for GitHub automatically highlights issues in each pull request and monitors the health of all your open source dependencies. Discover the contents of your packages and block harmful activity before you install or update your dependencies.

Install

Related posts