Package org.iupac

Examples of org.iupac.StdInChI.run()

158
159
160
161
162
163
164
165
166
167
168
            String[] args = new String[argsList.size()];
            args=argsList.toArray(args);

            //Call the actual InChI generation.
            StdInChI stdinchi = new StdInChI();
            stdinchi.run(args);
           
            // Read the generated InChi from the output file
            FileInputStream fInstream = new FileInputStream(tmpOutFile);
            DataInputStream in = new DataInputStream(fInstream);
            BufferedReader br = new BufferedReader(new InputStreamReader(in));
View Full Code Here
129
130
131
132
133
134
135
136
137
138
139
            String[] args = new String[argsList.size()];
            args=argsList.toArray(args);

            //Call to make the full InChI file based on user's basic InChI
            StdInChI stdinchi = new StdInChI();
            stdinchi.run(args);

            //Check if something went wrong .. pick up any error from log file
            String errMsg=getErrorMsg (tmpLogFile);
            if(!errMsg.equals("")) {
                throw new CDKException (errMsg);
View Full Code Here
151
152
153
154
155
156
157
158
159
160
161
            args = new String[argsList.size()];
            args=argsList.toArray(args);

            //Call to make the full InChI file
            StdInChI stdinchi2 = new StdInChI();
            stdinchi2.run(args);

            //Check if something went wrong .. pick up any error from log file
            errMsg=getErrorMsg (tmpLogFile);
            if(!errMsg.equals("")) {
                throw new CDKException (errMsg);
View Full Code Here
TOP
Copyright © 2018 www.massapi.com. All rights reserved.
All source code are property of their respective owners. Java is a trademark of Sun Microsystems, Inc and owned by ORACLE Inc. Contact coftware#gmail.com.