PS. just to make sure I'm not reading some stale garbage from the heap:
>>> for i in (9, 8, 7, 6, 5, 4) :
... mol = pybel.readstring("smi","C(=O)=O")
... mol.OBMol.BeginModify()
... for atom in mol.atoms :
... if atom.OBAtom.IsCarbon() : atom.OBAtom.SetIsotope( i )
... mol.OBMol.EndModify()
... print i, ":", mol.molwt
... del mol
...
9 : 41.0298367
8 : 40.036475
7 : 31.9988
6 : 31.9988
5 : 31.9988
4 : 31.9988
>>>And with the same code: 21 : 53.04814 22 : 54.056 23 : 31.9988 24 : 31.9988 -- Dimitri Maziuk Programmer/sysadmin BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
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