make_rmsd_coverage_tm_matrix usage

[Ninjani]

Hello, may I have an example for the usage of make_rmsd_coverage_tm_matrix? Thank you :)

Originally posted by @lingnus1 in #14 (comment)

[Ninjani]

First, run caretta-cli with the --class option: this will create caretta_results/result_class.pkl

Then

import pickle

with open("caretta_results/result_class.pkl", "rb") as f:
    caretta_class = pickle.load(f)

protein_ids = [s.name for s in caretta_class.structures]
pairwise_rmsd_matrix, pairwise_coverage, pairwise_tm = caretta_class.make_rmsd_coverage_tm_matrix()

Each matrix is a numpy array of size (n_proteins, n_proteins) and the order is defined by protein_ids.

Hope this is clear!