From 355506636c51f590d31253311cda6896ac518374 Mon Sep 17 00:00:00 2001 From: Gianmarco Date: Wed, 21 Aug 2024 08:30:51 -0400 Subject: [PATCH] docstring and comment typo fix --- molSimplify/Classes/mol3D.py | 4 ++-- molSimplify/Scripts/nn_prep.py | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/molSimplify/Classes/mol3D.py b/molSimplify/Classes/mol3D.py index b6bb70a4..557bdfc9 100644 --- a/molSimplify/Classes/mol3D.py +++ b/molSimplify/Classes/mol3D.py @@ -2196,7 +2196,7 @@ def getHsbyAtom(self, ratom): Returns ------- - hlist : list + nHs : list List of indices of hydrogen atoms bound to reference atom3D. """ @@ -2219,7 +2219,7 @@ def getHsbyIndex(self, idx): Returns ------- - hlist : list + nHs : list List of indices of hydrogen atoms bound to reference atom. """ diff --git a/molSimplify/Scripts/nn_prep.py b/molSimplify/Scripts/nn_prep.py index 9d1eaf83..2e369cd8 100644 --- a/molSimplify/Scripts/nn_prep.py +++ b/molSimplify/Scripts/nn_prep.py @@ -466,7 +466,7 @@ def ANN_preproc(args, ligs: List[str], occs: List[int], dents: List[int], print(('ANN high spin bond length is predicted to be: ' + "{0:.2f}".format(float(r_hs)) + ' angstrom')) - # use ANN to predict fucntional sensitivty + # use ANN to predict functional sensitivty HFX_slope = 0 HFX_slope = get_slope(slope_excitation) print(('Predicted HFX exchange sensitivity is : ' +