Updating GUI and readme

Author: armenbeck

LICENSES_THIRD_PARTY

@@ -12,6 +12,7 @@ click-log          0.4.0         MIT License
 colorama           0.4.6         BSD License
 contourpy          1.2.0         BSD License
 cycler             0.11.0        BSD License
+dash               2.18.2        MIT License 
 et-xmlfile         1.1.0         MIT License
 fonttools          4.25.0        MIT License
 future             1.0.0         MIT License
@@ -33,6 +34,7 @@ openpyxl           3.0.10        MIT License
 packaging          23.2          Apache Software License; BSD License
 pandas             2.1.4         BSD License
 pillow             10.2.0        Historical Permission Notice and Disclaimer (HPND)
+plotly             5.24.1.       MIT License
 ply                3.11          BSD
 point-cloud-utils  0.30.4        MIT License
 pynndescent        0.5.10        BSD

README.md

@@ -197,3 +197,17 @@ python -m dedenser dedense -dw -200 --SHOW -o data/ZINC_sc_d30w-200 -t 0.3 data/
 ![clust](data/sc_clust_down_w-200.svg)
 
 The weighting may require some manual tuning depending on what is desired by the user.
+
+## Dash-app
+
+A dash-app can be locally hosted and used to test and visualize various downsampling parameters.
+
+The command for intializing the dash-app is:
+
+```
+python -m dedenser Dash-app c data/doyle_cloud.npy data/doyle_cloud.csv
+Dash is running on http://127.0.0.1:8050/
+```
+
+The app is then ready to be used in a web browser of choosing:
+![dash](data/dash-app.png)

data/dash-app.png

@@ -235,8 +235,7 @@ def display_click_data(clickData):
         if clickData is None:
             return ''
 
-        # Extracting the relevant data from clickData
-        point_info = clickData['points'][0]  # Get the first point data
+        point_info = clickData['points'][0] 
 
         # Extract UMAP coordinates
         umap_1 = point_info['x']
@@ -282,21 +281,19 @@ def create_mol_plot(smiles):
         Output('basic-interactions', 'figure'),
         Output('update-button', 'n_clicks'),
         Input('update-button', 'n_clicks'),
-        Input('d-input', 'value'),  # Get the input value for Target
-        Input('m-input', 'value'),  # Get the input value for Min. Size
+        Input('d-input', 'value'),  
+        Input('m-input', 'value'),  
         Input('e-input', 'value'),
         Input('strict-options', 'value'),
         Input('w-options', 'value'), 
         Input('weight', 'value'), 
         Input('basic-interactions', 'figure'),
-        prevent_initial_call=True,    # Get the input value for Epsilon
+        prevent_initial_call=True,    
     )
     def update_plot(n_clicks, t_value, m_value, e_value, s_value, w_bool, w_val, figure):
         # Validate that all input values are provided
-        print(t_value,m_value,e_value)
         if not n_clicks is None:
             if n_clicks > 0 and None not in (t_value, m_value, e_value):
-                print('hello')
                 d_weight,v_weight = None, None
                 if s_value == 'STRICT2':
                     strict = True
@@ -335,9 +332,7 @@ def update_plot(n_clicks, t_value, m_value, e_value, s_value, w_bool, w_val, fig
                 return fig, None
             return figure, None
         else:
-            print(figure)
             return figure, None
-        print('did not return right')
 
     @app.callback(
         Output('rdkit-display', 'src'),

dedenser/__main__.py

@@ -101,7 +101,6 @@ class Dedenser( ):
     def __init__(self,data=None, target=.5, random_seed=1, alpha=False, 
                  min_size = 5, d_weight = None, v_weight = None, epsilon=0.0,
                  strict=False, show=False, GUI=False):
-        print(len(data[0]))
         if target in (0, 1):
             raise ValueError(f'Target can not be {target}.')
         if target > 1 or target < 0:

dedenser/dedenser.py

@@ -3,6 +3,7 @@ click==8.1.7
 click-log==0.4.0
 contourpy==1.1.1
 cycler==0.12.1
+dash==2.18.2
 et-xmlfile==1.1.0
 fonttools==4.47.2
 importlib-metadata==7.0.1

requirements.txt

@@ -80,7 +80,7 @@ def find_package_data(packages):
 
 
 install_requires=['numpy>=1.24.4','pandas','openpyxl', 'mordred>=1.2.0', 'rdkit', 'scikit-learn>=1.3.0', 'alphashape>=1.3.1', 'scipy>=1.10.1',
-					'point-cloud-utils==0.30.4', 'umap-learn>=0.5.5', 'matplotlib',  'future', 'plotly']
+					'point-cloud-utils==0.30.4', 'umap-learn>=0.5.5', 'matplotlib',  'future', 'plotly', 'dash']
 
 setup(
 	name = 'dedenser',