Webapp

.gitignore

@@ -24,7 +24,7 @@ dist/
 downloads/
 eggs/
 .eggs/
-lib/
+#lib/
 lib64/
 parts/
 sdist/

lib/chemecoshell

@@ -0,0 +1,27 @@
+#! /usr/bin/env python
+
+import argparse
+from chemeco import ChemEcoRun
+
+parser = argparse.ArgumentParser(
+    description=
+    "ChemEco runs an input file that follows the instructions to describe the data mining workflow."
+)
+parser.add_argument(
+    "-i",
+    type=str,
+    required=True,
+    help="input file: path to the ChemEco's input file name and its format."
+)
+parser.add_argument(
+    "-o",
+    type=str,
+    required=True,
+    help=
+    "output directory: path to the output directory. If it's not unique an incremental foldername will be created."
+)
+args = parser.parse_args()
+SCRIPT_NAME = args.i
+output_directory = args.o
+
+ChemEcoRun(INPUT_FILE=SCRIPT_NAME, OUTPUT_DIRECTORY=output_directory)

setup.py

@@ -23,7 +23,7 @@
         },
         license='BSD-3C',
         packages=setuptools.find_packages(),
-        scripts=['lib/chemecoshell'],
+        scripts=['lib/chemecoshell', 'webapp/chemecoweb'],
         install_requires=[
             'future',
             'six',
@@ -33,7 +33,10 @@
             'ipywidgets',
             'widgetsnbextension',
             'chemml',
-            'scikit-learn'
+            'scikit-learn',
+            'plotly',
+            'dash == 0.42.0',
+            'dash-daq == 0.1.0'
         ],
         extras_require={
             'docs': [

webapp/chemecoweb

@@ -0,0 +1,35 @@
+#! /usr/bin/env python
+
+import dash
+import dash_core_components as dcc
+import dash_html_components as html
+
+external_stylesheets = ['https://codepen.io/chriddyp/pen/bWLwgP.css']
+
+app = dash.Dash(__name__, external_stylesheets=external_stylesheets)
+
+app.layout = html.Div(
+    children=[
+                html.H1(children='ChemEco'),
+
+                html.Div(children='''
+                            ChemEco: A web application framework for data mining and machine learning.
+                                    '''),
+
+                dcc.Graph(
+                    id='example-graph',
+                    figure={
+                        'data': [
+                            {'x': [1, 2, 3], 'y': [4, 1, 2], 'type': 'bar', 'name': 'ChemML'},
+                            {'x': [1, 2, 3], 'y': [2, 4, 5], 'type': 'bar', 'name': 'ChemEco'},
+                                ],
+                        'layout': {
+                            'title': 'ChemEco Workflow Visualization'
+                                  }
+                            }
+                        )
+            ]
+                    )
+
+if __name__ == '__main__':
+    app.run_server(debug=True)