From 5104485b90f5c512fdec2c777c493ff81533dbb6 Mon Sep 17 00:00:00 2001 From: Anh Nguyen Date: Mon, 22 Apr 2024 17:11:46 -0400 Subject: [PATCH] welcom_subgroup_2 --- molSimplify/Informatics/HFXsensitivity/measure_HFX_stable.py | 5 +---- molSimplify/Informatics/organic_fingerprints.py | 1 - 2 files changed, 1 insertion(+), 5 deletions(-) diff --git a/molSimplify/Informatics/HFXsensitivity/measure_HFX_stable.py b/molSimplify/Informatics/HFXsensitivity/measure_HFX_stable.py index 8146ca22..e1d9c00b 100644 --- a/molSimplify/Informatics/HFXsensitivity/measure_HFX_stable.py +++ b/molSimplify/Informatics/HFXsensitivity/measure_HFX_stable.py @@ -1,12 +1,9 @@ import os -import glob import numpy as np -import sys import pandas as pd import argparse from sklearn.linear_model import LinearRegression -from sklearn.model_selection import LeaveOneOut, LeavePOut -from scipy import stats +from sklearn.model_selection import LeaveOneOut ''' This script takes in an absolute path to a CSV file that has diff --git a/molSimplify/Informatics/organic_fingerprints.py b/molSimplify/Informatics/organic_fingerprints.py index d31ad15c..4f92d5b9 100644 --- a/molSimplify/Informatics/organic_fingerprints.py +++ b/molSimplify/Informatics/organic_fingerprints.py @@ -1,6 +1,5 @@ from rdkit import Chem from rdkit.Chem import AllChem -from rdkit.Chem.AtomPairs import Torsions from molSimplify.Classes.mol3D import mol3D