schrodinger.application.bioluminate.epitope.utils.esc_utils module¶
- schrodinger.application.bioluminate.epitope.utils.esc_utils.safe_mkdir(dir, overwrite=False)[source]¶
- schrodinger.application.bioluminate.epitope.utils.esc_utils.gen_faux_epitopes(fab_dir, faux_epi_dir, overwrite=False)[source]¶
Wrapper function for step 1 - Generate faux epitope
- schrodinger.application.bioluminate.epitope.utils.esc_utils.extract_binding_sites(fab_dir, faux_epi_dir, if_dir, overwrite=False)[source]¶
Wrapper function for step 2 - Generate MIFs
- schrodinger.application.bioluminate.epitope.utils.esc_utils.gen_sim_mat(SCHRODINGER, fab_dir, if_dir)[source]¶
Compute the pairwise similarity matrix between binding sites using Phase Shape approach. Compare all i,j pairs of MIFs in the if_dir.
- schrodinger.application.bioluminate.epitope.utils.esc_utils.plot_sim_mat(data, IDs, plot_title, cmap, plot_width, plot_height, dpi)[source]¶
- schrodinger.application.bioluminate.epitope.utils.esc_utils.save_sym_mat_csv(mat, IDs, name)[source]¶