forlilab / Meeko

Interfacing RDKit and AutoDock
GNU Lesser General Public License v2.1
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Remove molsetup ring attributes that are not needed #132

Open diogomart opened 3 months ago

diogomart commented 3 months ago

After the refactoring of flexibility.py (32f24695526d3bdc0fc213c5170bdcbd51691992) that currently lives in the residue_molsetups branch, all attributes of rings stored in the molsetup can be removed: corner_flip, graph, and is_aromatic. The only information that is needed are the indices of the atoms that constitute the ring, which have been used as key to the molsetup.rings dictionary.