nmr-predictor
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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)
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