John Mayfield
John Mayfield
``Cl-1;C(*C*C/H,H,*C,*C/H,H,*C,*&)H*&////// 753.1`` (was) vs ``Cl-1;C(*C*C/H*C,H*C/H*C,H*&)H*&////// 753.1`` (now) Again completely wrong since ``*C*C/H,H,*C,*C`` doesn't make sense. Now do I write a hose code validator...
@egonw I can go through and mark the incorrect HOSE codes but I think it's impossible to fix completely unless we know how these DB's were generated - for which...
One option to have both options is we can have an option to generate old (incorrect) CDK hose codes and the fixed ones. There is a strong overlap between them...
Yep - there isn't much info "Weka(J48)" (a classifier) and "NIST"
Yes need to rebase - it's fine need some more thought anyways
Marked as draft, these changes would break other parts (models trained on the wrong values) so it is difficult to merge in for now.
A new constructor parameter (flags) has been added, all existing usages use new HOSECodeGen(LEGACY_MODE); to keep compatible behaviour.
I'm OK with the 5 code smells.
I think these are good as the AbstractAtomContainerTest ATM.
Parameterised tests are more for lots of different inputs, e.g. a validation suite. It would be hard to this for silent/data since the tests are in different modules.