The `elements` attribute is required for the RDKitConverter but is not present in this AtomGroup. Please refer to the documentation to guess elements from other attributes or type `help(MDAnalysis.topology.guessers)`

[vvithurshan]

getting an error while executing the following code fp = plf.Fingerprint() fp.run(u.trajectory[::10], lig, prot) df = fp.to_dataframe(return_atoms=True)

The elements attribute is required for the RDKitConverter but is not present in this AtomGroup. Please refer to the documentation to guess elements from other attributes or type help(MDAnalysis.topology.guessers)

[cbouy]

Hi,

Have you tried typing the command shown in the error message? help(mda.topology.guessers)

In your case the solution probably looks something like inserting the following piece of code before generating the fingerprint:

elements = [
    mda.topology.guessers.guess_atom_element(x)
    for x in u.atoms.names
]
u.add_TopologyAttr("elements", elements)

[vvithurshan]

Hi, Have you tried typing the command shown in the error message? help(mda.topology.guessers) In your case the solution probably looks something like inserting the following piece of code before generating the fingerprint: python elements = [ mda.topology.guessers.guess_atom_element(x) for x in u.atoms.names ] u.add_TopologyAttr("elements", elements)

Thank you, it worked