malt.data.dataset.from_pandas

malt.data.dataset.from_pandas(dataframe, smiles_column: str, y_column: str)[source]

Read dataset from pandas DataFrame.

Parameters

dataframe (pandas.DataFrame) – The dataframe to read from.
smiles_column (str) – The name of the column containing SMILES string.
y_column (str) – The name of the column containing measurement.

Examples

>>> import pandas as pd
>>> dataframe = pd.DataFrame.from_dict(
...     {"SMILES": ["C", "CC"], "Y": [1, 2]},
... )
>>> dataset = from_pandas(dataframe, "SMILES", "Y")