Hi,
I am reading an sd file that has an M ISO line (carbon 13 isotope).
Here is the sd file:
Benzene-13C1
OpenBabl03260920282D
6 6 0 0 0 0 0 0 0 0999 V2000
0.0000 0.8250 0.0000 C 0 0 0 0 0
-0.7145 0.4125 0.0000 C 0 0 0 0 0
-0.7145 -0.4125 0.0000 C 0 0 0 0 0
0.0000 -0.8250 0.0000 C 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0
1 2 2 0 0 0
6 1 1 0 0 0
2 3 1 0 0 0
3 4 2 0 0 0
4 5 1 0 0 0
5 6 2 0 0 0
M ISO 1 1 13
M END
I then try to display the properties of atom 1 (0 in RDKit since zero
based lists) and this is what I see:
I read the mol
.
.
.
.
>>> mol
<rdkit.Chem.rdchem.Mol object at 0x1d21a60>
>>> atom = mol.GetAtoms()[0]
>>> prop = atom.GetPropNames()[0]
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
IndexError: Index out of range
Isnt the ISO property supposed to be read as a property of the atom? Am
I doing something wrong or interpreting something incorrectly?
Thank you in advance for any help.
Don
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