mlchem.chem.calculator.descriptors.get_atomicDesc

get_atomicDesc(mol_input: str | Mol, atom_index: int) → DataFrame

Calculate atomic descriptors for a specific atom in a molecule.

This function computes a comprehensive set of atomic-level descriptors for a given atom in a molecule. These include properties related to bond types, hybridisation, charges, ring membership, and statistics on neighbouring atoms up to the third order.

Parameters:

• mol_input (str or rdkit.Chem.rdchem.Mol) – Molecule in SMILES format or as an RDKit Mol object.

• atom_index (int) – Index of the atom for which descriptors are calculated.

Returns:

A DataFrame containing the descriptors for the specified atom.

Return type:

pd.DataFrame

Raises:

• RuntimeError – If the molecule cannot be created from the input.

• IndexError – If the atom index is out of bounds.

Examples

>>> get_atomicDesc("CC(=O)O", atom_index=1)