mlchem.chem.calculator.descriptors.get_allDesc

get_allDesc(mol_input_list: list[str | Mol] | ndarray[str | Mol], include_3D: bool = False) → DataFrame

Calculate both Mordred and RDKit descriptors for a list of molecules.

This function computes both Mordred and RDKit descriptors for each molecule in the input list. If include_3D is True, 3D descriptors are included in both sets.

Parameters:

• mol_input_list (list or np.ndarray of str or rdkit.Chem.rdchem.Mol) – List or array of molecules in SMILES format or as RDKit Mol objects.

• include_3D (bool, optional) – Whether to include 3D descriptors. Default is False.

Returns:

DataFrame containing the combined descriptors for each molecule.

Return type:

pd.DataFrame

Examples

>>> get_allDesc(["CCO", "c1ccccc1"], include_3D=True)