nmr-predictor - npm Package Compare versions

Comparing version 0.2.0 to 0.2.1

History.md

@@ -0,1 +1,6 @@
+<a name="0.2.1"></a>
+## [0.2.1](https://github.com/cheminfo-js/nmr-predictor/compare/v0.1.0...v0.2.1) (2016-12-05)
+
+
+
 0.0.1 / HEAD
@@ -2,0 +7,0 @@ ============

package.json

 {
   "name": "nmr-predictor",
-  "version": "0.2.0",
+  "version": "0.2.1",
   "description": "NMR chemical shift predictor",
@@ -5,0 +5,0 @@ "keywords": [],

src/index.js

@@ -6,3 +6,2 @@ 'use strict'
 const OCLE = require('openchemlib-extended');
-
 const Matrix = require('ml-matrix');
@@ -20,3 +19,3 @@ const newArray = require('new-array');
 
-    setDB(db){
+    setDB(db) {
         this.db = db;
@@ -73,3 +72,3 @@ }
 
-        var diaIDs = mol.getGroupedDiastereotopicAtomIDs({atomLabel:atomLabel});
+        var diaIDs = mol.getGroupedDiastereotopicAtomIDs({atomLabel: atomLabel});
         var infoCOSY = [];//mol.getCouplings();
@@ -83,8 +82,8 @@ if(couplings) {
         var i, k, j, atom, hosesString;
-        for (j = diaIDs.length-1; j >=0; j--) {
-            hosesString = OCLE.Util.getHoseCodesFromDiastereotopicID(diaIDs[j].oclID,  {maxSphereSize:levels[0], type: algorithm});
+        for (j = diaIDs.length - 1; j >= 0; j--) {
+            hosesString = OCLE.Util.getHoseCodesFromDiastereotopicID(diaIDs[j].oclID,  {maxSphereSize: levels[0], type: algorithm});
             atom = {
                 diaIDs: [diaIDs[j].oclID + '']
             };
-            for(k=0; k < levels.length; k++) {
+            for(k = 0; k < levels.length; k++) {
                 atom['hose'+levels[k]] = hosesString[levels[k]-1]+'';
@@ -137,3 +136,3 @@ }
             }
-            toReturn[j]=atom;
+            toReturn[j] = atom;
         }
@@ -157,3 +156,3 @@ //TODO this will not work because getPaths is not implemented yet!!!!
                     if(toReturn[j].diaIDs[0] == linksOH[k].fromDiaID) {
-                        toReturn.splice(j,1);
+                        toReturn.splice(j, 1);
                         break;
@@ -167,3 +166,3 @@ }
                     if(toReturn[j].diaIDs[0] == linksNH[k].fromDiaID) {
-                        toReturn.splice(j,1);
+                        toReturn.splice(j, 1);
                         break;
@@ -204,3 +203,3 @@ }
                         var csByOclID = {};
-                        for (j = diaIDs.length-1; j >=0; j--) {
+                        for (j = diaIDs.length-1; j >= 0; j--) {
                             oclID = diaIDs[j].oclID + '';
@@ -222,6 +221,6 @@ for (k = diaIDs[j].atoms.length - 1; k >= 0; k--) {
                         var idsKeys = Object.keys(ids);
-                        for (i = 0;i < nspins; i++) {
+                        for (i = 0; i < nspins; i++) {
                             tmpCS = csByOclID[atoms[idsKeys[i]]].cs/csByOclID[atoms[idsKeys[i]]].nc;
-                            result[i] = {atomIDs:[idsKeys[i]], diaIDs:[atoms[idsKeys[i]]], integral:integrals[i],
-                                delta:tmpCS, atomLabel: 'H', j:[]};
+                            result[i] = {atomIDs: [idsKeys[i]], diaIDs: [atoms[idsKeys[i]]], integral: integrals[i],
+                                delta: tmpCS, atomLabel: 'H', j: []};
                             for (j=0; j < nspins; j++) {
@@ -245,3 +244,3 @@ if(jc[i][j] !== 0 ) {
 
-    _multiplicityToString(mul){
+    _multiplicityToString(mul) {
         switch(mul) {
@@ -294,3 +293,3 @@ case 2:
 
-        return {ids, chemicalShifts:cs, integrals, couplingConstants:jc, multiplicity: newArray(nspins, 2)};
+        return {ids, chemicalShifts: cs, integrals, couplingConstants: jc, multiplicity: newArray(nspins, 2)};
 
@@ -305,3 +304,3 @@ }
 
-function group(prediction, param){
+function group(prediction, param) {
     if(param && param.group) {
@@ -308,0 +307,0 @@ prediction.sort(function(a, b) {

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Improved metrics

Total package byte prevSize

23019

increased by0.61%

No dependency changes