I'm using a script in RDKit to grab a bunch of descriptors for QSAR / ML. I
have a particular question about the # of rotatable bonds:
Consider:
from rdkit import Chem
from rdkit.Chem import Descriptors
example = Chem.MolFromSmiles("CN(C(=O)OC(C)(C)C)C(=S)NC(=O)OC(C)(C)C")
Descriptors.NumRotatableBonds(example)
0
example2 = Chem.MolFromSmiles("CC(C)(C)CCC(C)(C)C")
Descriptors.NumRotatableBonds(example2)
1
Can someone explain why a terminal butyl isn't a rotatable bond? Based on
mailing list questions, I thought NumRotatableBonds was supposed to return
matches for the SMARTS "[!$(*#*)&!D1]-&!@[!$(*#*)&!D1]" (e.g. what's defined
in the Lipinski code).
Thanks,
-Geoff
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