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openbabel
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Description


Avogadro needs OpenBabel.

This is an initial working patch, but needs more work. I'm just posting it so that the work done don't get wasted and if anyone else works on this patch doesn't have to start from zero... I patched the source, as otherwise it wouldn't build because there's a macro used for detection of gcc version based on regular expresions that doesn't work for our output of gcc --version. So in order to make it build I just bypassed it by manually setting the version. I started to have a look at the used regex, but I'm no expert at regular expresions nor I have much time atm to work on this. So, any help with the regex is welcomed (or if anyone else just find the patch useful as base for a new modified one).

Additionaly, the package can be build with support for python, perl, java bindings... What would be the policy about that? Do we enable all by default? As this is a prototype, didn't enable any of them for now, so this problably will also need fixing...

EDIT: I could spend some more time on this. Attaching now the modified patch with regex fixed. Also I enable python bindings, as I 've seen that Avogrado uses python scripts, so most problably those are going to be needed...

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euoar created this task.Apr 1 2017, 4:21 PM

Thanks. I was trying to get it working myself, but to no avail.

For the component, you think system.utils or one of the programming sub-components?

euoar added a comment.Apr 1 2017, 9:05 PM

Wasn't sure myself, let's see what de devs think... :D

euoar updated the task description. (Show Details)Apr 2 2017, 10:09 AM
DataDrake raised the priority of this task from Normal to Needs Triage.Apr 19 2017, 3:27 PM