6.6.0 • Published 3 months ago

openchemlib-utils v6.6.0

Weekly downloads
76
License
MIT
Repository
github
Last release
3 months ago

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

openchemlib extendedchemistry toolsopen chemistry
@lukeed/uuidatom-sorterensure-stringget-valueml-floyd-warshallml-matrixpapaparsesdf-parser
@infinitebrahmanuniverse/nolb-openc@everything-registry/sub-chunk-2382xps-analysis@michaelwenk/nmriumnmredatanmriumnmr-load-savenmr-processingreact-ocl-nmrmass-fragmentation@zalastax/nolb-opencemdb
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