forlilab / Meeko

Interface for AutoDock, molecule parameterization
https://meeko.readthedocs.io/
GNU Lesser General Public License v2.1
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type aniline-like N in triazene as N, not NA #242

Closed diogomart closed 1 week ago

diogomart commented 1 week ago

This fixes #240

Nitrogens with three neighbors with a single bond to a second nitrogen (N_2) that has a double bound to a third atom, for example in triazene "NN=N" have a torsion profile with a strong planar preference. Then I assume these nitrogens are more like amide or aniline, than amine, and this PR now types them as N instead of NA.