Current Dev State

static/js/ketcher2/script/chem/sdf.js

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+/****************************************************************************
+ * Copyright 2017 EPAM Systems
+ *
+ * Licensed under the Apache License, Version 2.0 (the "License");
+ * you may not use this file except in compliance with the License.
+ * You may obtain a copy of the License at
+ *
+ *    http://www.apache.org/licenses/LICENSE-2.0
+ *
+ * Unless required by applicable law or agreed to in writing, software
+ * distributed under the License is distributed on an "AS IS" BASIS,
+ * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+ * See the License for the specific language governing permissions and
+ * limitations under the License.
+ ***************************************************************************/
+
+var molfile = require('./molfile');
+
+function parse(str, options) {
+	var regexp = /^[^]+?\$\$\$\$$/gm;
+	var m, chunk;
+	var result = [];
+	while ((m = regexp.exec(str)) !== null) {
+		chunk = m[0].replace(/\r/g, ''); // TODO: normalize newline?
+		chunk = chunk.trim();
+		var end = chunk.indexOf('M  END');
+		if (end !== -1) {
+			var item = {};
+			var propChunks = chunk.substr(end + 7).trim().split(/^$\n?/m);
+
+			item.struct = molfile.parse(chunk.substring(0, end + 6), options);
+			item.props = propChunks.reduce(function (props, pc) {
+				var m = pc.match(/^> [ \d]*<(\S+)>/);
+				if (m) {
+					var field = m[1];
+					var value = pc.split('\n')[1].trim();
+					props[field] = value;
+				}
+				return props;
+			}, {});
+
+			result.push(item);
+		}
+	}
+	return result;
+}
+
+function stringify(items, options) {
+	return items.reduce(function (res, item) {
+		res += molfile.stringify(item.struct, options);
+
+		for (var prop in item.props) {
+			res += "> <" + prop + ">\n";
+			res += item.props[prop] + "\n\n";
+		}
+
+		return res + '\$\$\$\$';
+	}, '');
+}
+
+module.exports = {
+	stringify: stringify,
+	parse: parse
+};