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forlilab / Meeko

Interface for AutoDock, molecule parameterization
https://meeko.readthedocs.io/
GNU Lesser General Public License v2.1
204 stars 49 forks source link

update offatom test to 0-based indexing #230

Closed diogomart closed 1 week ago

diogomart commented 1 week ago

Forgot to update the test. Indices of atoms in SMARTS strings used in typing now start at zero

diogomart commented 1 week ago

Thanks!