sdf-parser - npm Package Compare versions

Comparing version 2.0.1 to 2.2.0

bower.json

 {
   "name": "sdf-parser",
-  "version": "2.0.1",
+  "version": "2.2.0",
   "main": [
@@ -5,0 +5,0 @@ "dist/sdf-parser.js",

package.json

 {
   "name": "sdf-parser",
-  "version": "2.0.1",
+  "version": "2.2.0",
   "description": "SDF parser",
@@ -5,0 +5,0 @@ "main": "./src/index.js",

README.md

@@ -31,3 +31,31 @@ # sdf-parser
 
+## require('sdf-parser') (sdf, options)
 
+options:
+* exclude : array of string containing the fields to discard
+* include : array of string containing the fields to keep
+* modifiers : object of functions that need to be converted during the parsing
+* filter : function that allows to filter the result
+
+## Advanced example with filtering and modifiers
+
+```
+var result = parse(sdf, {
+    exclude:["Number of H-Donors"],
+    include:["Number of H-Donors",'CLogP','Code'],
+    modifiers: {
+        CLogP: function(field) {
+            return {
+                low: field*1-0.2,
+                high: field*1+0.2
+            }
+        }
+    },
+    filter: function(entry) {
+        return (entry.CLogP && entry.CLogP.low>4);
+    }
+});
+```
+
+
 ## Test
@@ -34,0 +62,0 @@

src/index.js

 'use strict';
 
-function parse(sdf) {
+function parse(sdf, options) {
+    var options=options || {};
+    var include=options.include;
+    var exclude=options.exclude;
+    var filter=options.filter;
+    var modifiers=options.modifiers || {};
+    var forEach=options.forEach || {};
     if (typeof sdf !== 'string') {
@@ -21,38 +27,55 @@ throw new TypeError('Parameter "sdf" must be a string');
     var start = Date.now();
-
-    var i = 0, ii = sdfParts.length,
-        sdfPart, parts, molecule, j, jj,
-        lines, from, to, label, k, kk;
-    for (; i < ii; i++) {
-        sdfPart = sdfParts[i];
-        parts = sdfPart.split(crlf + '>');
+    
+    for (var i=0; i < sdfParts.length; i++) {
+        var sdfPart = sdfParts[i];
+        var parts = sdfPart.split(crlf + '>');
         if (parts.length > 0 && parts[0].length > 5) {
-            molecule = {};
-            molecules.push(molecule);
+            var molecule = {};
+            var currentLabels=[];
             molecule.molfile = parts[0] + crlf;
-            jj = parts.length;
-            for (j = 1; j < jj; j++) {
-                lines = parts[j].split(crlf);
-                from = lines[0].indexOf('<');
-                to = lines[0].indexOf('>');
-                label = lines[0].substring(from + 1, to);
-                if (labels[label]) {
-                    labels[label].counter++;
-                } else {
-                    labels[label] = {counter: 1, isNumeric: true};
-                }
-                kk = lines.length - 1;
-                for (k = 1; k < kk; k++) {
-                    if (molecule[label]) {
-                        molecule[label] += crlf + lines[k];
-                    } else {
-                        molecule[label] = lines[k];
+            for (var j = 1; j < parts.length; j++) {
+                var lines = parts[j].split(crlf);
+                var from = lines[0].indexOf('<');
+                var to = lines[0].indexOf('>');
+                var label = lines[0].substring(from + 1, to);
+                currentLabels.push(label);
+                if (! labels[label]) {
+                    labels[label] = {
+                        counter: 0,
+                        isNumeric: true,
+                        keep:false
+                    };
+                    if (exclude && exclude.indexOf(label)>-1) {
+                    } else if (! include || include.indexOf(label)>-1) {
+                        labels[label].keep=true;
+                        if (modifiers[label]) labels[label].modifier=modifiers[label];
+                        if (forEach[label]) labels[label].forEach=forEach[label];
                     }
                 }
-                if (labels[label].isNumeric) {
-                    if (!isFinite(molecule[label])) {
-                        labels[label].isNumeric = false;
+                if (labels[label].keep) {
+                    for (var k = 1; k < lines.length - 1; k++) {
+                        if (molecule[label]) {
+                            molecule[label] += crlf + lines[k];
+                        } else {
+                            molecule[label] = lines[k];
+                        }
                     }
+                    if (labels[label].modifier) {
+                        molecule[label]=labels[label].modifier(molecule[label]);
+                    }
+                    if (labels[label].isNumeric) {
+                        if (!isFinite(molecule[label])) {
+                            labels[label].isNumeric = false;
+                        }
+                    }
                 }
             }
+            if (! filter || filter(molecule)) {
+                molecules.push(molecule);
+                // only now we can increase the counter
+                for (var j=0; j<currentLabels.length; j++) {
+                    var currentLabel=currentLabels[j];
+                    labels[currentLabel].counter++;
+                }
+            }
         }
@@ -62,3 +85,2 @@ }
     // all numeric fields should be converted to numbers
-    var numericFields = [];
     for (var label in labels) {
@@ -65,0 +87,0 @@ var currentLabel = labels[label];

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Improved metrics

Total package byte prevSize

8897

increased by26.86%

Lines of code

145

increased by17.89%

Number of lines in readme file

84

increased by50%

No dependency changes