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CIP Tool incorrectly implement CIP rule 1a, rule 2, don't implement rule 1b, rule 5. #23

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DongqiangHe opened this issue Jul 1, 2020 · 2 comments
Open

CIP Tool incorrectly implement CIP rule 1a, rule 2, don't implement rule 1b, rule 5. #23

DongqiangHe opened this issue Jul 1, 2020 · 2 comments
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@DongqiangHe
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DongqiangHe commented Jul 1, 2020 •
edited by k-ujihara
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C(C(C([C@](O)([H])C(C(CF)([H])F)([H])CCI)(CCBr)[H])(F)[H])F
This molecule is R
NCDK give S

C[C@@H]([13C](Br)(Br)CC)C(Br)(Br)CCC
This molecule is S
NCDK give R.

More CIP rule details, please see:
http://ursula.chem.yale.edu/~chem220/chem220js/STUDYAIDS/isomers/CIP%20rules%20NEW.html
IUPAC Blue Book 2013
@DongqiangHe DongqiangHe changed the title CIP Tool incorrectly implement CIP rule 1a, rule 2, don't implement rule 1b. CIP Tool incorrectly implement CIP rule 1a, rule 2, don't implement rule 1b, rule 5. Jul 2, 2020
@k-ujihara k-ujihara added the bug label Jul 9, 2020
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Thanks

@k-ujihara
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@DongqiangHe Could you make test cases?

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