From 66c1c8b7a1894a16f0e0020ec0f838f4026d0725 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Tue, 7 Jan 2025 16:23:41 +0000 Subject: [PATCH] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- openff/toolkit/utils/rdkit_wrapper.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/openff/toolkit/utils/rdkit_wrapper.py b/openff/toolkit/utils/rdkit_wrapper.py index adae10137..9e8c5da9b 100644 --- a/openff/toolkit/utils/rdkit_wrapper.py +++ b/openff/toolkit/utils/rdkit_wrapper.py @@ -1592,7 +1592,7 @@ def from_smiles( # explicitly in the string but not present in the graph. This criteria would apply to # hydrogens inside the brackets descibing a heavy atom, e.g. [NH+]. # https://www.rdkit.org/docs/Cookbook.html - # This method is also used in GetTotalNumHs() = GetNumImplicitHs() + GetNumExplicitHs() + # This method is also used in GetTotalNumHs() = GetNumImplicitHs() + GetNumExplicitHs() # + Optional number of neighboring hydrogens in the molecular graph. elif atom.GetNumExplicitHs() != 0: raise ValueError(