chembee.datasets package
Submodules
chembee.datasets.BioDegDataSet module
- class chembee.datasets.BioDegDataSet.BioDegDataSet(data_set_path, target, split_ratio=0.7)[source]
Bases:
DataSet- clean_data(data)[source]
The clean_data function takes in a dataframe and cleans it by removing the SMILES, CASRN, ID and Dataset columns. It also converts all of the dtypes to float64 or int64. It returns a cleaned dataframe.
- Parameters
self – Used to reference the class itself.
data – Used to pass the data that is to be cleaned.
- Returns
A dataframe with the columns “smiles”, “dataset”, “casrn” and “id” dropped, and all other columns converted to numeric type.
- Doc-author
Trelent
- get_feature_names(data, target)[source]
The get_feature_names function takes in a dataframe and returns the feature names. It does this by iterating through the columns of the dataframe and appending them to a list. The function then returns that list.
- Parameters
self – Used to reference the class itself.
data – Used to drop the target column from the dataframe.
target – Used to determine if the function is being used for a training or testing set.
- Returns
The names of the features.
- Doc-author
Trelent
- load_data_set(file_name: str)[source]
The load_data function loads the data from a sdf file and returns it as a Pandas DataFrame.
- Parameters
file_path:str – Used to Specify the location of the.
- Returns
A dataframe with the following columns:.
- Doc-author
Trelent
- load_data_set_from_csv(file_name: str) DataFrame[source]
The load_data_set_from_csv function loads a csv file into a pandas dataframe. The function’s purpose is to improve readability. Nothing special The function takes one argument, the name of the csv file to be loaded. The function returns a pandas dataframe containing all of the information in the specified csv file.
- Parameters
self – Used to Access variables that belongs to the class.
file_name:str – Used to Specify the name of the csv file that will be used to load data from.
- Returns
A pandas data frame.
- Doc-author
Julian M. Kleber
- make_train_test_split(data, split_ratio: float, y_col: str, shuffle=True)[source]
The make_train_test_split function splits the data into a training set and test set. The split_ratio parameter determines how much of the data is used for training, and how much is used for testing. The y_col parameter specifies which column in the dataset contains labels (y). The shuffle parameter allows you to specify whether or not to shuffle your data before splitting it into train/test sets.
- Parameters
self – Used to Reference the class itself.
data – Used to Specify the dataframe that is used for splitting.
split_ratio:float – Used to Determine the ratio of data that will be used for training.
y_col:str – Used to Specify the column name of the dependent variable.
shuffle=True – Used to Shuffle the data before splitting it into training and testing sets.
- Returns
The X_train, X_test, y_train and y_test dataframes.
- Doc-author
Julian M. Kleber
- name = 'biodeg'
- save_data_csv(data: DataFrame, file_name)[source]
The save_data_csv function saves the data of the instance to a csv file.
- Parameters
self – Used to Access the attributes and methods of the class in python.
data:pd.DataFrame – Used to Save the data that is passed to it.
file_name – Used to Specify the name of the file to be saved.
prefix – Used to Add a prefix to the file name.
- Returns
The name of the file where the data was saved.
- Doc-author
Julian M. Kleber
- save_data_sdf(data, file_name, prefix, molColName='Molecule')[source]
The save_data_sdf function saves the data in a pandas DataFrame to an sdf file.
- Parameters
self – Used to access the attributes and methods of the class in a method.
data – Used to specify the dataframe that is to be saved.
file_name – Used to specify the name of the file to which data is saved.
prefix – Used to add a prefix to the file name.
molColName="Molecule" – Used to specify the name of the molecule column in the sdf file.
- Returns
A dataframe with the same number of rows as the input data and one column named “romol” containing a mol object.
- Doc-author
Julian M. Kleber
chembee.datasets.BreastCancer module
- class chembee.datasets.BreastCancer.BreastCancerDataset(split_ratio)[source]
Bases:
DataSet- load_data_set()[source]
The load_data_set function loads the data from the csv file and creates a list of lists. The function also removes any rows with missing values, as well as any columns that have all zeros. The function returns a tuple containing two elements: (data_set, target)
- Parameters
self – Used to Reference the class object.
- Returns
The cancer_data dataframe.
- Doc-author
Trelent
- make_train_test_split(data, split_ratio, shuffle=True)[source]
The make_train_test_split function splits the data into training and testing sets.
- Parameters:
data (object): The dataset to be split.
split_ratio (float): The ratio of the number of training samples to total number of samples in the dataset.
shuffle (bool, optional): Whether or not to shuffle the input before splitting it into train and test sets. Defaults to True if not specified otherwise.
- Parameters
self – Used to Reference the class instance.
data – Used to Pass the data set to be split.
split_ratio – Used to determine the ratio of samples used for training.
shuffle=True – Used to shuffle the data before splitting it into train and test sets.
- Returns
The following:.
- Doc-author
Trelent
- name = 'breast-cancer'
chembee.datasets.ChemicalDataSet module
chembee.datasets.DataSet module
chembee.datasets.IrisDataSet module
- class chembee.datasets.IrisDataSet.IrisDataSet(split_ratio)[source]
Bases:
BreastCancerDataset- load_data_set()[source]
The load_data_set function loads the data from the csv file and creates a list of lists. The function also removes any rows with missing values, as well as any columns that have all zeros. The function returns a tuple containing two elements: (data_set, target)
- Parameters
self – Used to Reference the class object.
- Returns
The cancer_data dataframe.
- Doc-author
Trelent
- name = 'iris-dataset'