Openchemlib-utils NPM | npm.io

5.16.3 • Published 16 days ago

Install

Weekly downloads

76

License

MIT

Repository

Last release

16 days ago

openchemlib-utils

.

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

openchemlib extended chemistry tools open chemistry

atom-sorter ensure-string get-value ml-floyd-warshall ml-matrix papaparse sdf-parser

@infinitebrahmanuniverse/nolb-openc @everything-registry/sub-chunk-2382 mass-fragmentation emdb nmr-load-save nmr-processing nmredata nmrium react-ocl-nmr @zalastax/nolb-openc @michaelwenk/nmrium

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