From 8c990a58438d1d92ee6f1b3fa3890db928aa0973 Mon Sep 17 00:00:00 2001 From: avanteijlingen Date: Sun, 17 Jan 2021 02:27:12 +0000 Subject: [PATCH 1/2] Update kappa.py Updated for newer versions of rdkit with backwards compatibility --- smdt/descriptors/kappa.py | 5 ++++- 1 file changed, 4 insertions(+), 1 deletion(-) diff --git a/smdt/descriptors/kappa.py b/smdt/descriptors/kappa.py index 838e90b..dbb4794 100644 --- a/smdt/descriptors/kappa.py +++ b/smdt/descriptors/kappa.py @@ -1,7 +1,10 @@ from rdkit import Chem from rdkit.Chem import rdchem -from rdkit.Chem import pyPeriodicTable as PeriodicTable +try: + from rdkit.Chem import pyPeriodicTable as PeriodicTable +except: + from rdkit.Chem import PeriodicTable periodicTable = rdchem.GetPeriodicTable() import pandas as pd From b6f7188f1462630b54347ff1de28160e993d31f2 Mon Sep 17 00:00:00 2001 From: avanteijlingen Date: Sun, 17 Jan 2021 02:28:26 +0000 Subject: [PATCH 2/2] Update regression.py Updated for newer versions of scikit-learn with backwards compatibility --- smdt/regression.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/smdt/regression.py b/smdt/regression.py index ec16bcc..45f3e20 100644 --- a/smdt/regression.py +++ b/smdt/regression.py @@ -1,5 +1,9 @@ from sklearn.ensemble import RandomForestRegressor -from sklearn.preprocessing import StandardScaler, LabelEncoder, Imputer +from sklearn.preprocessing import StandardScaler, LabelEncoder +try: + from sklearn.preprocessing import Imputer +except ImportError: + from sklearn.impute import SimpleImputer from sklearn.feature_selection import SelectKBest, mutual_info_regression from sklearn.model_selection import train_test_split, GridSearchCV from sklearn.linear_model import LassoCV, RidgeCV, ElasticNetCV