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forlilab / Meeko

Interfacing RDKit and AutoDock
GNU Lesser General Public License v2.1
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Warn about deprecation when old API (v0.4) is used in v0.5 #58

Closed diogomart closed 1 year ago

diogomart commented 1 year ago

For example, MoleculePreparation instances no longer have a setup attribute in v0.5. Instead, a list of MoleculeSetup instances is returned when the prepare() method of MoleculePreparation is called. But we could still have the setup attribute store the first MoleculeSetup instance, and raise a warning when that is accessed.

diogomart commented 1 year ago

implemented in 6e839ce4b060a92efeca8a37b39bf06300e55897