aimsim.utils package

Submodules

aimsim.utils.ccbmlib_fingerprints module

aimsim.utils.ccbmlib_fingerprints.atom_pairs(mol, **kwargs)

aimsim.utils.ccbmlib_fingerprints.avalon(mol, **kwargs)

aimsim.utils.ccbmlib_fingerprints.generate_fingerprints(mol_suppl, fp, **pars)

aimsim.utils.ccbmlib_fingerprints.hash_parameter_set(pars)

aimsim.utils.ccbmlib_fingerprints.hashed_atom_pairs(mol, **kwargs)

aimsim.utils.ccbmlib_fingerprints.hashed_morgan(mol, **kwargs)

aimsim.utils.ccbmlib_fingerprints.hashed_torsions(mol, **kwargs)

aimsim.utils.ccbmlib_fingerprints.maccs_keys(mol, **kwargs)

aimsim.utils.ccbmlib_fingerprints.morgan(mol, **kwargs)

aimsim.utils.ccbmlib_fingerprints.rdkit_fingerprint(mol, **kwargs)

aimsim.utils.ccbmlib_fingerprints.to_key_val_string(pars)

aimsim.utils.ccbmlib_fingerprints.torsions(mol, **kwargs)

aimsim.utils.plotting_scripts module

Plotting functions

aimsim.utils.plotting_scripts.check_plot(func)

aimsim.utils.plotting_scripts.plot_barchart(*args, **kwargs)

aimsim.utils.plotting_scripts.plot_density(*args, **kwargs)

aimsim.utils.plotting_scripts.plot_heatmap(*args, **kwargs)

aimsim.utils.plotting_scripts.plot_multiple_barchart(*args, **kwargs)

aimsim.utils.plotting_scripts.plot_parity(*args, **kwargs)

aimsim.utils.plotting_scripts.plot_scatter(*args, **kwargs)

aimsim.utils.plotting_scripts.plot_scatter_interactive(*args, **kwargs)

Module contents