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>>> m = Chem.MolFromSmiles("OC(=O)CCCCc1cccc2cncn12 |atomProp:1.apKa.4.2:14.apKa.7|")
>>> for atom in m.GetAtoms():
... if atom.HasProp("apKa"): print(atom.GetIdx(), atom.GetProp("apKa"))
...
1 4.2
14 7
The text was updated successfully, but these errors were encountered:
Example structure
The Chemaxon smiles that rdkit generates is:
Note the second . should be escaped (even though the Chemaxon Docs clearly says that it doesn't for properties)
The escape code for '.' is
.
We do parse it properly though.
The text was updated successfully, but these errors were encountered: