Dear all,
I am quite new to chirality. I read definition of CIP ranking. However,
some sources said that the stereocenter has to has 4 different atoms or
groups. I wonder how atom.GetProp('_CIPRank') works when it can not find
which stereocenter in the molecule is.
For example,
mol=Chem.MolFromSmiles('CCCC')
Atoms=[a for a in mol.GetAtoms() if a.HasProp('_CIPRank")]
AtomNums=[a.GetIdx()+1 for a in Atoms]
print(AtomNums)
[1,2,3,4]
My purpose is to assign a constant priority score to each of the atom in
the molecule. Is there any ways that I can work on except the CIPRank?
If CIPRank is one, could you please explain how the CIPRank works?
Phuong Chau
Smith College '20
Engineering and Data Science Major
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