Merge pull request #52 from ncats/development

Development
ncats · Jan 27, 2022 · ddbef0d · ddbef0d
2 parents 52f968f + 2af9575
commit ddbef0d
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Showing 6 changed files with 21 additions and 13 deletions.
diff --git a/client/src/app/home/home.component.html b/client/src/app/home/home.component.html
@@ -1,15 +1,7 @@
 <div class="container">
 
     <div class="inner-container" style="padding-top: 0px;">
-      <!--
-        Banner Image Attibution (License: Creative Commons CCBY - https://creativecommons.org/licenses/by/3.0/us/legalcode):
-        - Processing by Shocho from the Noun Project
-        - molecule by DinosoftLab from the Noun Project
-        - Neural Network by Ian Rahmadi Kurniawan from the Noun Project
-        - Tissue Culture Plate by Julie Ko from the Noun Project
-        - Scatter Plot by SBTS from the Noun Project
-        - Data by Alice Design from the Noun Project
-      -->
+
       <img [src]="bannerImgSrc" style="width: 100%; max-height: 100%; padding-bottom: 10px;">
 
       <br>
@@ -45,5 +37,9 @@ <h2>
             <p>Shah, P., Siramshetty, V.B., Zakharov, A.V. et al., <a href="https://doi.org/10.1186/s13321-020-00426-7" target="_blank">Predicting liver cytosol stability of small molecules.</a> <i> J Cheminform.</i> 12, 21 (2020).</p>
          </li>
         </ol>
+        <br>
+        <p class="banner">
+          Banner icons are from <a href="https://thenounproject.com/" target="_blank">NounProject.com</a>: Processing by Shocho; Molecule by DinosoftLab; Neural Network by Ian Rahmadi Kurniawan; Tissue Culture by Julie Ko; Scatter Plot by SBTS; Data by Alice design. All icons are licensed under <a href="https://creativecommons.org/licenses/by/3.0/" target="_blank">CC BY 3.0</a>.
+        </p>
     </div>
 </div>
diff --git a/client/src/app/home/home.component.scss b/client/src/app/home/home.component.scss
@@ -0,0 +1,4 @@
+.banner {
+  font-size: 9px;
+  font-style: italic;
+}
diff --git a/server/app.py b/server/app.py
@@ -226,6 +226,8 @@ def predict_df(df, smi_column_name, models):
     addMolsKekuleSmilesToFrame(working_df, smi_column_name)
     working_df = working_df[~working_df['mols'].isnull() & ~working_df['kekule_smiles'].isnull()]
 
+    print(f'The working df size is: {working_df.shape[0]}')
+
     if len(working_df.index) == 0:
         response['hasErrors'] = True
         response['errorMessages'] = 'We were not able to parse the smiles you provided'
@@ -258,7 +260,13 @@ def predict_df(df, smi_column_name, models):
         pred_df = working_df.join(pred_df)
         pred_df.drop(['mols', 'kekule_smiles'], axis=1, inplace=True)
 
-        response_df = pd.merge(df, pred_df, how='left', left_on=smi_column_name, right_on=smi_column_name)
+        # columns not present in original df
+        diff_cols = pred_df.columns.difference(df.columns)
+        df_res = pred_df[diff_cols]
+
+        #response_df = pd.merge(df, pred_df, how='inner', left_on=smi_column_name, right_on=smi_column_name)
+        # making sure the response df is of the exact same length (rows) as original df
+        response_df = pd.merge(df, df_res, left_index=True, right_index=True, how='inner')
 
         errors_dict = predictor.get_errors()
         response[model]['hasErrors'] = predictor.has_errors

diff --git a/server/client/index.html b/server/client/index.html
@@ -16,6 +16,6 @@
 <style>.mat-typography{font:400 14px/20px Roboto,Helvetica Neue,sans-serif;letter-spacing:normal;}body,html{height:100%;}body{margin:0;font-family:Roboto,Helvetica Neue,sans-serif;}</style><link rel="stylesheet" href="/client/styles.2f98c1b7357ecd32411f.css" media="print" onload="this.media='all'"><noscript><link rel="stylesheet" href="/client/styles.2f98c1b7357ecd32411f.css"></noscript></head>
 <body class="mat-typography">
   <adme-root></adme-root>
-<script src="/client/runtime-es2015.4ecd957143422332d4bf.js" type="module"></script><script src="/client/runtime-es5.4ecd957143422332d4bf.js" nomodule defer></script><script src="/client/polyfills-es5.d3a248958c9952e88ffa.js" nomodule defer></script><script src="/client/polyfills-es2015.1ea406a531d69c32d225.js" type="module"></script><script src="/client/main-es2015.0202f1e592c4d08d6334.js" type="module"></script><script src="/client/main-es5.0202f1e592c4d08d6334.js" nomodule defer></script>
+<script src="/client/runtime-es2015.4ecd957143422332d4bf.js" type="module"></script><script src="/client/runtime-es5.4ecd957143422332d4bf.js" nomodule defer></script><script src="/client/polyfills-es5.d3a248958c9952e88ffa.js" nomodule defer></script><script src="/client/polyfills-es2015.1ea406a531d69c32d225.js" type="module"></script><script src="/client/main-es2015.4755f04aab5d070cec1b.js" type="module"></script><script src="/client/main-es5.4755f04aab5d070cec1b.js" nomodule defer></script>
 
 </body></html>
diff --git a/...lient/main-es2015.0202f1e592c4d08d6334.js → ...lient/main-es2015.4755f04aab5d070cec1b.js b/...lient/main-es2015.0202f1e592c4d08d6334.js → ...lient/main-es2015.4755f04aab5d070cec1b.js
diff --git a/...r/client/main-es5.0202f1e592c4d08d6334.js → ...r/client/main-es5.4755f04aab5d070cec1b.js b/...r/client/main-es5.0202f1e592c4d08d6334.js → ...r/client/main-es5.4755f04aab5d070cec1b.js