From e5a4a57d11d357a63375b536ecff3a6b5add51f5 Mon Sep 17 00:00:00 2001 From: diogom Date: Mon, 11 Nov 2024 10:13:46 -0800 Subject: [PATCH] update offatom test to 0-based indexing --- test/rdkitmol_from_docking_test.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) 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}] } ] }