So you agree? Any particular reason no one has published on this? Just too
minor a detail?
Any example with two similar, functionalized benzene rings (substituted
biphenyl, for example), stands a 50% chance of failing this test. I'm quite
surprised that it wasn't discovered very early. I guess they just never
considered this Kekule issue. I think that is apparent from the Kekule fix
for Rule 1a, where it is stated:
[image: Inline image 2]
Well, that certainly is not true, is it?!
Questions for John:
Q1: Does the CDK implement the Kekule considerations required for
application of Rule 1a?
Q2: Does the CDK implement Rule 1b?
All I can find is a rudimentary atom number/mass consideration -- Rule 2
and part of Rule 1a. I can't find Rules 3, 4, or 5. I know I must be
missing something major here.
Q2: Is the CDK validation suite for CIP on the GitHub site somewhere? I
can't find it.
Bob
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