mlchem.chem.calculator.descriptors.get_rdkitDesc

get_rdkitDesc(mol_input_list: Iterable[str | Mol], include_3D: bool = False) → DataFrame

Calculate RDKit descriptors for a list of molecules.

This function computes 2D descriptors for each molecule in the input list. If include_3D is True, it also calculates 3D descriptors and merges them with the 2D descriptors.

Parameters:

• mol_input_list (Iterable[str or rdkit.Chem.rdchem.Mol]) – List 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 descriptors for each molecule.

Return type:

pd.DataFrame

Examples

>>> get_rdkitDesc(["CCO", "c1ccccc1"], include_3D=False)