multiple P-L pdbs, single fingerprint

[Yogesh1-11]

Hi,
I want to make a generalize fingerprint from multiple pdbs bound to same ligand. is there a way to achieve this quickly?

[cbouy]

Hi @Yogesh1-11 and sorry for the late reply,

Could you give a bit more details about the PDBs, are we talking about the same protein in different states, or different proteins but quite similar (e.g. mutants or same protein family), or completely different proteins?

In any way, the only way to gather the different systems under the same Fingerprint would be to overwrite the underlying fp.ifp which contains all the underlying data. Let's say you have generated all fingerprints and appended them to a list:

fps = []
for protein in proteins:
    lig_mol, prot_mol = ...
    fp = plf.Fingerprint()
    fp.run_from_iterable([lig_mol], prot_mol)
    fps.append(fp)

You can them "merge" them like so:

merged_fp = fps[0]
merged_fp.ifp = {i: fp.ifp[0] for i, fp in enumerate(fps)}

You'll then be able to use the exporting functions to dataframe and so on, as well as the different plotting methods.

Does that answer your question?