Example #1
0
def get_components_neighbors(mol, atoms):

    atoms = list(atoms)

    for idx in atoms:
        idx, = idx
        A = mol.GetAtomWithIdx(idx)

        for B in A.GetNeighbors():

            idx_b = B.GetIdx()
            atom = B.GetAtomicNum()
            charge = B.GetFormalCharge()
            bond = Chem.GetBondBetweenAtoms(mol, idx, idx_b)

    return