diff --git a/test/rdkitmol_from_docking_test.py b/test/rdkitmol_from_docking_test.py index d8873031..86fb015e 100644 --- a/test/rdkitmol_from_docking_test.py +++ b/test/rdkitmol_from_docking_test.py @@ -140,8 +140,8 @@ def test_offsite_charges(): "input_offatom_params": { "offsite": [ {"smarts": "[#7X3;v3;!+]([*])([*])[*]", - "IDX": [1], - "OFFATOMS": [{"z": [2, 3, 4], "phi": 0, "distance": 0.2, "atype": "LP", "pull_charge_fraction": 1.08}] + "IDX": [0], + "OFFATOMS": [{"z": [1, 2, 3], "phi": 0, "distance": 0.2, "atype": "LP", "pull_charge_fraction": 1.08}] } ] }