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ignaciopasamontes avatar manuelpastor avatar

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flameweb's Issues

Building output in TSV

when TSV is selected, the output is saved in flame_API folder. I suggest to give the power to the enduser to save and name the file wherever he/she wants.

models sorting

I would like to have a way to filter my models by qualitative and sort them by MCC.

Polar Plot for similarity molecules

Here is the python code for radial plot:

def radialplot(df, tnames, simcol,dilicol):
    ''' eg. radialplot(adf, 'atc_names_train', 'Tanimoto_fp', 'H_HT_class_train')'''
    labels = df[tnames].values
    stats = df[simcol].values
    dili = df[dilicol].values
    angles = np.linspace(0.07, 2*np.pi, len(labels), endpoint=False)
    stats = np.concatenate((stats,[stats[0]]))
    angles = np.concatenate((angles,[angles[0]]))
    fig=plt.figure(figsize=(10,20))

    ax = fig.add_subplot(111, polar=True)
    ax.plot(angles, stats, 'o',  linewidth=2, color='red')
    ax.fill(angles, stats, alpha=0.25, color='red')
    ax.set_thetagrids(angles * 180/np.pi, labels)
    ax.tick_params(pad=35)
    ax.set_rmax(1)
    ax.tick_params(axis='y', which='major', labelsize=14)

    ax.set_rticks([round(i,1) for i in np.linspace(0,1,11)])
    ax.set_rlabel_position(0)
    # ax.set_title('Reference: '+refname)
    ax.tick_params(axis='x', which='major', labelsize=18, grid_linestyle='-')

    ax.grid(True)
    sns.set_style("white")

Parameters not shown

In some cases the model parameters are not shown and an empty form, non-editable, is shown

Quality comparison table

It would be great to select various models and then retrieve a table with quality parameters. Even if it could be possible a bar plot showing the performance of the models, plus applicability domain.

External Validation in Prediction section

Is there any way to give a different activity name than the one used for building the model in order to make a prediction and compare it with the experimental one? Then I will be able to obtain quality values such as sensitivity, specificity, ... and plots to validate my test sets.

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