Examples of org.iupac.StdInChI

                argsList.add("-SNon");
            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));


            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);
            }
            
            //From full InChI to Molfile ---------------------------------------
            argsList = new ArrayList<String>();
            argsList.add("");
            argsList.add(tmpOutFile);
            argsList.add(tmpMolFile);
            argsList.add(tmpLogFile);
            argsList.add(tmpPrbFile);
            argsList.add("-OutputSDF");


            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);

Examples of org.iupac.StdInChI

Related Classes of org.iupac.StdInChI