// ## configuration RMG::RMG
public static void main(String[] args) {
File funcGroups = new File("FunctionalGroups.txt");
try {
BufferedReader reader = new BufferedReader(new FileReader(funcGroups));
String line = ChemParser.readMeaningfulLine(reader, true);
String fgname1 = line;
Graph fgGraph1 = null;
try {
fgGraph1 = ChemParser.readFGGraph(reader);
} catch (InvalidGraphFormatException e) {
throw new InvalidFunctionalGroupException(fgname1 + ": " + e.getMessage());
}
FunctionalGroup fg1 = FunctionalGroup.make(fgname1, fgGraph1);
line = ChemParser.readMeaningfulLine(reader, true);
String fgname2 = line;
Graph fgGraph2 = null;
try {
fgGraph2 = ChemParser.readFGGraph(reader);
} catch (InvalidGraphFormatException e) {
throw new InvalidFunctionalGroupException(fgname2 + ": " + e.getMessage());
}
FunctionalGroup fg2 = FunctionalGroup.make(fgname2, fgGraph2);
boolean isSub = fg2.isSubAtCentralNodes(fg1);
// boolean isSub = fg2.isSub(fg1);
System.out.println("fg2 is a sub of fg1: " + isSub);
} catch (IOException e) {
System.out.println(e.toString());
}
}
