Hi again,
I progressed a bit in my code, and now I would like to print the
molecule name. But the following code only prints "null"... Anybody
could tell me where I am wrong? Thanks!
Input smiles: tmp.smi:
CCCNCC1=CC(CC2CC2)=CC=C1 molec1
CCCNCc1cccc(CC2CC2)c1 molec2
Code below.
Regads,
Pascal
public class ex2 {
public static void main(String args[]) throws Exception {
GenerateFragments gf=new GenerateFragments();
boolean bol = true;
IteratingSMILESReader reader = new IteratingSMILESReader(new
FileInputStream("tmp.smi"));
while(reader.hasNext()){
IMolecule mol = (IMolecule)reader.next(); //
What is the difference of "Molecule" with "IMolecule"?
System.out.println(mol.getProperty("SMIdbNAME")); //
print only "null"
gf.generateMurckoFragments(mol,bol,bol,3);
String[] smiles=gf.getMurckoFrameworksAsSmileArray();
// still
aromatic / saturated problem
System.out.println(smiles[0]);
}
}
}
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