nmr-predictor - npm Package Compare versions

Comparing version 0.4.0 to 0.5.1

package.json

		{
		"name": "nmr-predictor",
		"version": "0.4.0",
		"version": "0.5.1",
		"description": "NMR chemical shift predictor",
		@@ -5,0 +5,0 @@ "keywords": [],

src/__tests__/testDbFromUrl.js

		@@ -46,3 +46,3 @@ 'use strict';
		describe('URL JSON 13C prediction', function () {
		this.timeout(20000);
		this.timeout(10000);
		it('13C chemical shift prediction expanded', function (done) {
		@@ -61,2 +61,10 @@ fetch('https://raw.githubusercontent.com/cheminfo-js/nmr-predictor/master/data/nmrshiftdb2.json', {
		});

		it('13C chemical shift prediction grouped', function (done) {
		var predictor = new NmrPredictor();
		predictor.carbon(molfile, {group:false}).then(prediction => {
		prediction.length.should.eql(8);
		done();
		}).catch(reason => {return new Error(reason)});
		});
		});

src/example/predict.js

		@@ -48,3 +48,2 @@ const Predictor = require('../index.js');
		var predictor = new Predictor('spinus');
		debugger;
		predictor.spinus(molfile).then(prediction => {
		@@ -51,0 +50,0 @@ //var a = simule2DNmrSpectrum(prediction, {nbPointsX: 100, nbPointsY: 100});

src/index.js

		@@ -50,12 +50,20 @@ 'use strict'
		proton(molfile, options) {
		let result = this.protonSync(molfile, options);
		return new Promise(function(resolve, reject){
		resolve(result);
		});
		if(!this.db)
		this.db = {};

		if(!this.db['H']) {
		return fetch('https://raw.githubusercontent.com/cheminfo-js/nmr-predictor/master/data/h1.json', {timeout: 5000})
		.then(value => {return value.text()}).then(body => {
		this.db['H'] = JSON.parse(body);
		return this.protonSync(molfile, options);
		});
		} else {
		let result = this.protonSync(molfile, options);
		return new Promise(function(resolve, reject){
		resolve(result);
		});
		}
		}

		carbonSync(molfile, options) {
		if(!this.db) {
		this.db = {"C": fetchDB("C")};
		}
		var mol = molfile;
		@@ -72,6 +80,19 @@ if(typeof molfile === 'string') {
		carbon(molfile, options) {
		let result = this.carbonSync(molfile, options);
		return new Promise(function(resolve, reject){
		resolve(result);
		});

		if(!this.db)
		this.db = {};

		if(!this.db['C']) {
		return fetch('https://raw.githubusercontent.com/cheminfo-js/nmr-predictor/master/data/nmrshiftdb2.json',
		{timeout: 20000})
		.then(value => {return value.text()}).then(body => {
		this.db['C'] = JSON.parse(body);
		return this.carbonSync(molfile, options);
		});
		} else {
		let result = this.carbonSync(molfile, options);
		return new Promise(function(resolve, reject){
		resolve(result);
		});
		}
		}
		@@ -386,3 +407,3 @@
		var idx = ids[withID];
		jc[i][idx] = (+tokens[6 + 3 * j]) / 2;
		jc[i][idx] = (+tokens[6 + 3 * j]);
		}
		@@ -389,0 +410,0 @@ }

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