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cryos / avogadro

Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemistry/avogadrolibs. Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
http://avogadro.cc/
GNU General Public License v2.0
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Update the Open Babel API in Avogadro #886

Open psavery opened 6 years ago

psavery commented 6 years ago

Several changes have been made to the Open Babel API which results in errors in the Avogadro compilation with an updated Open Babel. This fixes our API issues.

psavery commented 6 years ago

FYI: this is currently incomplete. It DOES compile. But it has a few issues. Two issues I have noticed so far:

  1. It isn't automatically adding hydrogens correctly.
  2. The camera seems to think the atoms are bigger than they are. It zooms out a ton when you draw close to the edges.

For Avogadro 1.3, do you want to use the most up-to-date Open Babel (so that we need to update the Open Babel API)? If you don't, I can just abandon this. But let me know if you do, and I'll try to fix those bugs.

ghutchis commented 6 years ago

I'm unsure about using the latest OB API, since it's not backwards compatible. I'm thinking it will be declared as OB-3.0. It's certainly a lot faster for many tasks, but I'm not sure how quickly it will be packaged by Linux distributions.

Let's keep this branch here - I appreciate the work on this.