Dev contacts - Githubissues

insilichem / gaudi

GaudiMM: A modular optimization platform for molecular design

http://gaudi.readthedocs.io

GNU Lesser General Public License v3.0

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Dev contacts #17

Closed josan82 closed 4 years ago

josan82 commented 4 years ago

Contacts and clashes between all the atoms included in the search radius from the CB of all surrounding rotamers of the probe are taken into account in the clash/contact calculations. "only_internal" parameter is added. It can be used to take into account only intramolecular interactions of the probe.

jaimergp commented 4 years ago

Nice to see some PRs here!

Just some comments trying to devise a strategy forward:

I wouldn't edit the Travis CI config, or at least do it in a separate PR dedicated to that.
Tests were not passing (due to Chimera not getting installed T__T), so I wouldn't have merged it yet.
I didn't see unit tests being added for this new feature. That should be a requirement, IMO.

Let me know if you (+ the team?) would like to have a conversation on this for future changes!