Dear Greg and others,
I am looking for a function that returns all the atom
keys of a molecule. I thought GetAtoms was it. But then
it does not seem to give a stable list of atom keys.
For example:
>>> mol = Chem.MolFromSmiles('CCCC')
>>> for c in mol.GetAtoms():
... print c
...
<rdkit.Chem.rdchem.Atom object at 0x02BA65E0>
<rdkit.Chem.rdchem.Atom object at 0x02BA6618>
<rdkit.Chem.rdchem.Atom object at 0x02BA65E0>
<rdkit.Chem.rdchem.Atom object at 0x02BA6618>
>>> allat = []
>>> for c in mol.GetAtoms():
... allat.append(c)
...
>>> mol = Chem.MolFromSmiles('CCCC')
>>> for c in mol.GetAtoms():
... print c
...
<rdkit.Chem.rdchem.Atom object at 0x02BA6810>
<rdkit.Chem.rdchem.Atom object at 0x02BA6848>
<rdkit.Chem.rdchem.Atom object at 0x02BA6810>
<rdkit.Chem.rdchem.Atom object at 0x02BA6848>
Hence the list given by GetAtoms have evolved.
Am I missing something?
Thank you for your input!
Ling
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