forlilab / Meeko

Interfacing RDKit and AutoDock
GNU Lesser General Public License v2.1
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Raise helpful error message when reactive smarts doesn't match #161

Closed diogomart closed 3 weeks ago

diogomart commented 1 month ago

Currently we get the following, which is does not help the user figure out the problem. Thanks @althea-hansel for finding this one

meeko/preparation.py", line 577, in prepare

    self.deprecated_setup_access = setups[0]

IndexError: list index out of range
rwxayheee commented 3 weeks ago

This was addressed by 82c5702