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k-ujihara / NCDK

The Chemistry Development Kit ported to .NET
https://kazuyaujihara.github.io/NCDK/
GNU Lesser General Public License v2.1
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CIP Tool incorrectly implement CIP rule 1a, rule 2, don't implement rule 1b, rule 5. #23

Open DongqiangHe opened 4 years ago

DongqiangHe commented 4 years ago

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

k-ujihara commented 4 years ago

Thanks

k-ujihara commented 4 years ago

@DongqiangHe Could you make test cases?