Java |
|
% gzip -dc dayjava-491.tar.gz | tar xf - % cd dayjava-491/ % more README % vi makefile <uncomment the JAVAC and JFLAGS for your platform > % make install % setenv CLASSPATH ".:`pwd`:`pwd`/demo" OR % export CLASSPATH=".:`pwd`:`pwd`/demo" |
| DayJava cansmi.java |
import java.io.*;
import com.daylight.Smiles;
class cansmi extends Smiles {
public static void main(String[] args) throws IOException {
BufferedReader in = new BufferedReader
(new InputStreamReader(System.in));
PrintWriter out = new PrintWriter(System.out, true);
String line, smiles;
int molecule;
while (null != (line=in.readLine())) {
if (NULL_OB == (molecule = Smiles.dt_smilin(line))) {
System.err.println("ERROR: invalid SMILES (" + line + ")");
continue;
}
if (null == (smiles = Smiles.dt_cansmiles(molecule, true))) {
System.err.println("ERROR: invalid molecule (" + line + ")");
continue;
}
out.println(smiles);
Smiles.dt_dealloc(molecule);
Thread.yield();
}
out.close();
in.close();
}
}
|
|---|---|
% javac cansmi.java % echo "OCC" | java cansmi CCO |