Current Dev State

static/js/ketcher2/script/chem/molfile/index.js

@@ -0,0 +1,54 @@
+/****************************************************************************
+ * 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');
+
+// TODO: reconstruct molfile string instead parsing multiple times
+//       merge to bottom
+function parseCTFile(str, options) {
+	var molfile = new Molfile();
+	var lines = str.split(/\r\n|[\n\r]/g);
+	try {
+		return molfile.parseCTFile(lines);
+	} catch (ex) {
+		if (options.badHeaderRecover) {
+			try {
+				// check whether there's an extra empty line on top
+				// this often happens when molfile text is pasted into the dialog window
+				return molfile.parseCTFile(lines.slice(1));
+			} catch (ex1) {	//
+			}
+			try {
+				// check for a missing first line
+				// this sometimes happens when pasting
+				return molfile.parseCTFile([''].concat(lines));
+			} catch (ex2) {	//
+			}
+		}
+		throw ex;
+	}
+}
+
+module.exports = {
+	stringify: function (struct, options) {
+		var opts = options || {};
+		return new Molfile(opts.v3000).saveMolecule(struct, opts.ignoreErrors,
+			opts.noRgroups, opts.preserveIndigoDesc);
+	},
+	parse: function (str, options) {
+		return parseCTFile(str, options || {});
+	}
+};