Révision f8c4eafe modules/clustering.py

b/modules/clustering.py
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    num_confs = len(mol_list)
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    conf_ids = list(range(num_confs))
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    rmsd_mtx = np.zeros((num_confs, num_confs))
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    for id1 in conf_ids: # TODO reduce RMSD precision
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    for id1 in conf_ids:  # TODO reduce RMSD precision
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        for id2 in conf_ids[id1 + 1:]:
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            rmsd = Chem.GetBestRMS(mol_list[id1], mol_list[id2])
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            rmsd_mtx[id1][id2] = rmsd
......
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    plt.figure(figsize=(10, 8))
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    for i in range(len(labels)):
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        plt.plot(x[i], y[i], c=rb(labels[i]), marker='.')
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        if i == exemplars[labels[i]]:
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        if len(exemplars) > 0 and i == exemplars[labels[i]]:
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            plt.plot(x[i], y[i], c=rb(labels[i]), marker="x",
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                     markersize=15,
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                     label=f"Exemplar cluster {labels[i]}")
......
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        logger.info(f'Conformers are grouped in {len(exemplars)} clusters.')
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        return exemplars
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    else:
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        pass
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        not_impl_err = 'Clustering not yet implemented for vectorized data'
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        logger.error(not_impl_err)
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        raise NotImplementedError(not_impl_err)

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