nmr-predictor

nmr-predictor

[![NPM version][npm-image]][npm-url] [![build status][travis-image]][travis-url] [![David deps][david-image]][david-url] [![npm download][download-image]][download-url]

NMR chemical shift predictor

Installation

$ npm install nmr-predictor

Example

'use strict';

const NmrPredictor = require('..');
const request = require('request');
const fs = require('fs');

const molfile = `Benzene, ethyl-, ID: C100414
  NIST    16081116462D 1   1.00000     0.00000
Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved.
  8  8  0     0  0              1 V2000
    0.5015    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    0.0000    0.8526    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5046    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
    2.0062    0.8526    0.0000 C   0  0  0  0  0  0           0  0  0
    3.0092    0.8526    0.0000 C   0  0  0  0  0  0           0  0  0
    1.5046    1.7554    0.0000 C   0  0  0  0  0  0           0  0  0
    0.5015    1.7052    0.0000 C   0  0  0  0  0  0           0  0  0
    3.5108    0.0000    0.0000 C   0  0  0  0  0  0           0  0  0
  1  2  2  0     0  0
  3  1  1  0     0  0
  2  7  1  0     0  0
  4  3  2  0     0  0
  4  5  1  0     0  0
  6  4  1  0     0  0
  5  8  1  0     0  0
  7  6  2  0     0  0
M  END
`;


var predictor = new NmrPredictor("spinus");
predictor.predict(molfile).then(prediction => {
            console.log(prediction);
});

## License

  [MIT](./LICENSE)

[npm-image]: https://img.shields.io/npm/v/cheminfo-nmr-predictor.svg?style=flat-square
[npm-url]: https://www.npmjs.com/package/cheminfo-nmr-predictor
[travis-image]: https://img.shields.io/travis/cheminfo-js/nmr-predictor/master.svg?style=flat-square
[travis-url]: https://travis-ci.org/cheminfo-js/nmr-predictor
[david-image]: https://img.shields.io/david/cheminfo-js/nmr-predictor.svg?style=flat-square
[david-url]: https://david-dm.org/cheminfo-js/nmr-predictor
[download-image]: https://img.shields.io/npm/dm/cheminfo-nmr-predictor.svg?style=flat-square
[download-url]: https://www.npmjs.com/package/cheminfo-nmr-predictor