Hi Juuso,
Based on what you've described, I think you can use the canonical atom
ranks generated without tie breaking:
In [8]: m = Chem.MolFromSmiles('C[C@H]1OC[C@H](F)CC1(C)C')
In [9]: list(Chem.CanonicalRankAtoms(m,breakTies=False))
Out[9]: [0, 8, 6, 4, 7, 3, 5, 9, 1, 1]
This uses the same
Hi Greg,
Thanks for your answer. After my post I got myself the Hanson et al. paper,
and now understand better how the new algorithm works, and why there is no
such thing as CIPRanks anymore.
I use the CIPRanks for prochirality assignment, and subsequently those
assignments in NMR grouping
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