> I’m mostly just grumpy because these changes broke my build. Have you
> considered going through a deprecated phase?
While I appreciate the grumpiness, you don't have to break a build - the
"master" branch is naturally going to have changes. I'd like to think Noel (and
I) were pretty clear with discussion on-list and on GitHub going back into the
summer and fall. The specific change that you mention seems to relate to:
https://github.com/openbabel/openbabel/pull/1601
This was discussed in June-July and merged in August.
>> Regarding IsSingle(), the situation is more clear cut. This is a function
>> which appears to be (and is documented to be) synonymous with GetBondOrder()
>> == 1. Aha, but it is not, and only by looking at the source code would you
>> have realised the difference. It was a surprise to me, and I think it is
>> used synonymous with GetBondOrder==1 throughout the codebase...but there's
>> no way to tell what the caller intended. All we can do is prevent nasty
>> surprises for users in the future. This change was made in combination with
>> an overhaul of the treatment of kekulization and aromaticity last year.
In general, Noel has been undertaking a significant effort to clean up API
calls to match "least surprise."
Thus, the version number has been bumped. This release makes a clear effort to
indicate "Hey, something big is different - it's version 3!"
As to a generic OBAtom::IsElement(OBElement::Hydrogen) call, I look forward to
a pull request. I'm not sure I'll have time to do it myself today, but:
- We haven't released v3 yet, so we appreciate concern and comments
- I bumped the version number to indicate backwards-incompatibility
- Yes, migration notes would be helpful, but aren't done yet
If you don't like the changes, I suggest using a release branch:
https://github.com/openbabel/openbabel/tree/openbabel-2-4-x
-Geoff
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