@fedora
These are some information for upgrading to openbabel3.
@epel7
It's also opened a bugzilla ticket (#1628243) for building
openbabel-2.4.1 on epel7
Are we definitely interested?
Links of Copr projects to get srpms for testing:
openbabel3-3.1.1:
Antonio T. sagitter wrote on 2021/09/01 16:58:
> You're right, i underestimated the issue.
> Probably, Avogadro is not compatible with openbabel3 but Avogadro2
> should be.
>
> I try to keep a separated 'openbabel2' package as new rpm, and then
> upgrade current 'openbabel' to the release 3+
>
> Thank you.
There is useful information on debian:
https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=946263
>
> On 8/31/21 8:05 PM, Alexander Ploumistos wrote:
>> On Tue, Aug 31, 2021 at 6:08 PM Antonio T. sagitter
>> <sagitter(a)fedoraproject.org> wrote:
>>>
>>> On 8/31/21 5:27 PM, Alexander Ploumistos wrote:
>>>>
>>>
>>> We must decide if go forward with most recent software or stay
>>> stationary.
>>> Which software are not ready for openbabel-3 yet?
>>
>> Almost two years ago (how time flies!), when the subject had been
>> first broached, Dominik provided this list:
>>
>> Link-time dependencies:
>> IQmol
>> avogadro
>> ghemical
Okay with debian patch:
https://sources.debian.org/src/ghemical/3.0.0-5/debian/patches/openbabel3...
I've applied this to Fedora git source.
>> gnome-chemistry-utils
debian says only a small modification is needed:
https://bugs.debian.org/cgi-bin/bugreport.cgi?bug=946263#20
>> kalzium
>> molsketch
>> xdrawchem
https://github.com/bryanherger/xdrawchem/pull/17
>> Run-time dependencies:
>> avogadro2
>> chemtool
>> molsketch
>>
>>
>> At the time, I think only Molsketch was compatible with Open Babel 3.
>> After getting version 3.1.1 to build[1], I spent a few weekends trying
>> to modify gnome-chemistry-utils, but due to lack of time I didn't go
>> very far and looking at the code in my files, I'm not really sure what
>> I've actually done, I don't remember much. Personally, I use avogadro*
>> a lot, which you maintain (and therefore I don't worry about it ;) )
>> and GChemCalc (almost daily) and sometimes GSpectrum from g-c-u,
>> neither of which is indispensable, though both are quite handy. I
>> haven't checked any of the other programs on that list recently, but
>> about a year ago, not much had changed.
>>
>>
>>> I can leave to you an openbabel-3 srpm or Copr builds of it for your
>>> tests.
>>>
>>> One week is a minimal time, no problem if you need more time.
>>>
>>
>> As far as I can tell, Molsketch will use whichever version of Open
>> Babel is installed on the system and users of a couple of other
>> distros have been building it against v3 without any problems, so I
>> don't expect any either. Just please let me know when you've built it
>> in Rawhide and I'll do the rebuild then - hopefully the new version
>> will also be out by that time.
>>
>>
>> Best regards,
>> A.
>>
>>
>> 1.
https://copr.fedorainfracloud.org/coprs/alexpl/openbabel/builds/
>>
>
--
---
Antonio Trande
Fedora Project
mailto: sagitter(a)fedoraproject.org
GPG key: 0x29FBC85D7A51CC2F
GPG key server: