identifying isotopes

I want to find which H atoms in a Molecule are D or T atoms.  I tried using getMassno() on all atoms with getAtno() == 1, but getMassno() always returns 0, even when I drew a D atom in the initial structure before importing it.  It seems to me that when the isotope is specified, getMassno() should return a positive value, not 0.

I can get the value I need with Math.round(getMass()), but getMassno() should give me what I want.

Hi Bob,

It works for me.

Here is the code

Molecule mol = MolImporter.importMol("[2H]");
System.out.println(mol.getAtom(0).getMass());
mol = MolImporter.importMol("[3H]");
System.out.println(mol.getAtom(0).getMass());

The output is:

marvin/trunk> java Test
2.014101778
3.016049268

So if getMass() != 0 then you have isotope.

Never mind, it seems to be working now, I must have done something wrong before.  You may delete this whole thread.

Hi,

getMassno() also works for me:

Molecule mol = MolImporter.importMol("[2H]");
System.out.println(mol.getAtom(0).getMassno());
mol = MolImporter.importMol("[3H]");
System.out.println(mol.getAtom(0).getMassno());

The output:

marvin/trunk> java Test
2
3