*"from CCG" even - it gives a good approximation of the CIP labels but is incomplete.
Regards, John W May john.wilkinson...@gmail.com On 8 September 2015 at 13:17, John M <john.wilkinson...@gmail.com> wrote: > The CIP system is bad and you should use it with peril. > > ChemAxon has some bad bugs in their implementation where the labels change > on atom ordering! RDKit uses an algorithm for CCG that can not fully > replicate correct labels. > > For a comparison of more tools, see page 219 (labelled as 194) - > http://www.ebi.ac.uk/sites/ebi.ac.uk/files/shared/documents/phdtheses/jmay-thesis-corrected.pdf > >
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