diff --git a/chemplot/chemplot.py b/chemplot/chemplot.py index b68f0bd..898cc47 100644 --- a/chemplot/chemplot.py +++ b/chemplot/chemplot.py @@ -168,11 +168,10 @@ def from_inchi(cls, inchi_list, target=[], target_type=None, sim_type=None): def pca(self): """ - Calculates the first 2 PCA components of ECFP fingerprints and plots - the data based on the result. + Calculates the first 2 PCA components of the molecular descriptors. - :returns: The matplotlib axes containing the plot. - :rtype: Axes + :returns: The dataframe containing the PCA components. + :rtype: Dataframe """ self.__data = self.__data_scaler() @@ -198,8 +197,7 @@ def pca(self): def tsne(self, perplexity=None, pca=False, random_state=None): """ - Calculates the first 2 t-SNE components of ECFP fingerprints and plots - the data based on the result. + Calculates the first 2 t-SNE components of the molecular descriptors. :param perplexity: perplexity value for the t-SNE model :param pca: indicates if the features must be preprocessed by PCA @@ -207,8 +205,8 @@ def tsne(self, perplexity=None, pca=False, random_state=None): :type perplexity: int :type pca: boolean :type random_state: int - :returns: The matplotlib axes containing the plot. - :rtype: Axes + :returns: The dataframe containing the t-SNE components. + :rtype: Dataframe """ self.__data = self.__data_scaler() self.__plot_title = "t-SNE plot" @@ -249,8 +247,7 @@ def tsne(self, perplexity=None, pca=False, random_state=None): def umap(self, n_neighbors=None, min_dist=None, pca=False, random_state=None): """ - Calculates the first 2 UMAP components of ECFP fingerprints and plots - the data based on the result. + Calculates the first 2 UMAP components of the molecular descriptors. :param num_neighbors: Number of neighbours used in the UMAP madel. :param min_dist: Value between 0.0 and 0.99, indicates how close to each other the points can be displayed. @@ -258,8 +255,8 @@ def umap(self, n_neighbors=None, min_dist=None, pca=False, random_state=None): :type num_neighbors: int :type min_dist: float :type random_state: int - :returns: The matplotlib axes containing the plot. - :rtype: Axes + :returns: The dataframe containing the UMAP components. + :rtype: Dataframe """ self.__data = self.__data_scaler() @@ -407,8 +404,8 @@ def interactive_plot(self, size=700, kind="scatter", remove_outliers=False, is_c :type remove_outliers: boolean :type is_colored: boolean :type filename: string - :returns: The matplotlib axes containing the plot. - :rtype: Axes + :returns: The bokeh figure containing the plot. + :rtype: Figure """ if self.__df_2_components is None: print('Reduce the dimensions of your molecules before creating a plot.')