nmr-predictor

NMR chemical shift predictor

Installation

$ npm install nmr-predictor

Example

'use strict';

const predictor = require('..');

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
`;

// 1D proton prediction
predictor.fetchProton().then(function () {
    console.log(predictor.proton(molfile));
});

// 2D HSQC prediction
Promise.all([
  predictor.fetchProton(),
  predictor.fetchCarbon()
]).then(function (dbs) {
  return predictor.twod(predictor.proton(molfile), predictor.carbon(molfile), molfile);
});

// 2D HSQC with spinus
Promise.all([
  predictor.spinus(molfile),
  predictor.fetchCarbon()
]).then(function (results) {
  return predictor.twod(results[0], predictor.carbon(molfile), molfile);
});

License

MIT