add etlhylvinylether example

Author: andcastillo

.vscode/launch.json

@@ -0,0 +1,14 @@
+{
+    // Use IntelliSense to learn about possible attributes.
+    // Hover to view descriptions of existing attributes.
+    // For more information, visit: https://go.microsoft.com/fwlink/?linkid=830387
+    "version": "0.2.0",
+    "configurations": [
+        {
+            "type": "node",
+            "request": "launch",
+            "name": "Launch Program",
+            "program": "${workspaceFolder}/spectra/packages/nmr-auto-assignment/__tests__/ethylbenzene.js"
+        }
+    ]
+}

BFb0015267

@@ -0,0 +1,78 @@
+/**
+ * Created by acastillo on 5/7/16.
+ */
+
+const FS = require('fs');
+const OCLE = require('openchemlib-extended-minimal');
+const autoassigner = require('../src/index');
+const predictor = require('../../nmr-predictor/src/index');
+const SD = require('spectra-data');
+
+require('should');
+
+function createSpectraData(filename, label, data) {
+    var spectrum = SD.NMR.fromJcamp(
+        FS.readFileSync(__dirname + filename).toString()
+    );
+    return spectrum;
+};
+
+function loadFile(filename) {
+    return FS.readFileSync(__dirname + filename).toString();
+}
+
+describe('Auto-assignment 109-92-2', function () {
+    var spectrum = createSpectraData("/examples/109-92-2.jdx");
+
+    var molecule = OCLE.Molecule.fromMolfile(loadFile('/examples/109-92-2.mol'));
+    molecule.addImplicitHydrogens();
+    var molfile = molecule.toMolfile();
+    var nH = molecule.getMolecularFormula().formula.replace(/.*H([0-9]+).*/, '$1') * 1;
+    var peakPicking = spectrum.getRanges({
+        "nH": nH,
+        realTop: true,
+        thresholdFactor: 1,
+        clean: 0.5,
+        compile: true,
+        format: "new"
+    });
+        
+
+    peakPicking.forEach((range, index)=> {
+        range.signalID = "1H_" + index;
+    })
+
+    //console.log("jhere");
+
+    const db = JSON.parse(loadFile('/../../nmr-predictor/data/h1.json'));
+    predictor.setDb(db, 'proton', 'proton');
+
+    it('condensed for 109-92-2 from molfile', function () {
+        var result = autoassigner({
+            general: {molfile: molecule.toMolfileV3()},
+            spectra: {
+                nmr: [{
+                    nucleus: 'H',
+                    experiment: '1d',
+                    range: peakPicking,
+                    solvent: 'unknown'
+                }]
+            }
+        },
+        {
+            minScore: 0.9,
+            maxSolutions: 3000,
+            errorCS: 1,
+            predictor: predictor,
+            condensed: true,
+            OCLE: OCLE,
+            levels: [5, 4, 3, 2]
+        }
+        );//.getAssignments();
+        result.setAssignmentOnRanges(peakPicking, 0)
+        console.log(JSON.stringify(peakPicking));
+        result.getAssignments().length.should.equal(4);
+       // result.getAssignments()[0].score.should.equal(1);
+
+    });
+});