changed return values depending on test/url call

verarbeitung/start_script.py → start_script.py

@@ -9,7 +9,7 @@ doi_list = []
 #doi_list.append('https://pubs.acs.org/doi/10.1021/acs.jcim.9b00249')
 #doi_list.append('https://doi.org/10.1021/acs.jcim.9b00249')
 #doi_list.append('https://pubs.acs.org/doi/10.1021/acs.jcim.1c00203')
-doi_list.append('https://doi.org/10.1021/acs.medchem.0c01332')
+doi_list.append('https://doi.org/10.1021/acs.jmedchem.0c01332')
 doi_list.append('https://pubs.acs.org/doi/10.1021/acs.jcim.6b00709')
 error_list = Processing(doi_list, 2, 2, 'test.json')
 print(error_list)

test.json

+{"nodes": [{"doi": "https://doi.org/10.1021/acs.jmedchem.0c01332", "name": "Evolution of Novartis\u2019 Small Molecule Screening Deck Design", "author": ["Ansgar Schuffenhauer", "Nadine Schneider", "Samuel Hintermann", "Douglas Auld", "Jutta Blank", "Simona Cotesta", "Caroline Engeloch", "Nikolas Fechner", "Christoph Gaul", "Jerome Giovannoni", "Johanna Jansen", "John Joslin", "Philipp Krastel", "Eugen Lounkine", "John Manchester", "Lauren G. Monovich", "Anna Paola Pelliccioli", "Manuel Schwarze", "Michael D. Shultz", "Nikolaus Stiefl", "Daniel K. Baeschlin"], "year": "November 3, 2020", "journal": "Journal of Medicinal Chemistry", "group": "Input", "depth": 0, "citations": 8}, {"doi": "https://doi.org/10.1021/acsmedchemlett.1c00251", "name": "The Growing Importance of Chirality in 3D Chemical Space Exploration and Modern Drug Discovery Approaches for Hit-ID", "author": ["Ilaria Proietti Silvestri", "Paul J. J. Colbon"], "year": "July 16, 2021", "journal": "ACS Med. Chem. Lett.", "group": "Citedby", "depth": 1, "citations": 0}, {"doi": "https://doi.org/10.1021/acs.jmedchem.1c00416", "name": "Target-Based Evaluation of \u201cDrug-Like\u201d Properties and Ligand Efficiencies", "author": ["Paul D. Leeson", "A. Patricia Bento", "Anna Gaulton", "Anne Hersey", "Emma J. Manners", "Chris J. Radoux", "Andrew R. Leach"], "year": "May 13, 2021", "journal": "Journal of Medicinal Chemistry", "group": "Citedby", "depth": 1, "citations": 0}, {"doi": "https://doi.org/10.1021/acs.jcim.6b00709", "name": "Matched Molecular Series: Measuring SAR Similarity", "author": ["Emanuel S. R. Ehmki", "Christian Kramer"], "year": "May 1, 2017", "journal": "Journal of Chemical Information and Modeling", "group": "Input", "depth": 0, "citations": 5}, {"doi": "https://doi.org/10.1021/acs.jcim.0c00269", "name": "Matched Molecular Series Analysis for ADME Property Prediction", "author": ["Mahendra Awale", "Sereina Riniker", "Christian Kramer"], "year": "May 5, 2020", "journal": "Journal of Chemical Information and Modeling", "group": "Citedby", "depth": 1, "citations": 6}, {"doi": "https://doi.org/10.1021/acs.jcim.0c00290", "name": "Identification of Bioisosteric Substituents by a Deep Neural Network", "author": ["Peter Ertl"], "year": "June 15, 2020", "journal": "Journal of Chemical Information and Modeling", "group": "Citedby", "depth": 2, "citations": 2}], "links": [{"source": "https://doi.org/10.1021/acsmedchemlett.1c00251", "target": "https://doi.org/10.1021/acs.jmedchem.0c01332"}, {"source": "https://doi.org/10.1021/acs.jmedchem.1c00416", "target": "https://doi.org/10.1021/acs.jmedchem.0c01332"}, {"source": "https://doi.org/10.1021/acs.jcim.0c00269", "target": "https://doi.org/10.1021/acs.jcim.6b00709"}, {"source": "https://doi.org/10.1021/acs.jcim.0c00290", "target": "https://doi.org/10.1021/acs.jcim.0c00269"}]}
\ No newline at end of file

verarbeitung/construct_new_graph/initialize_graph.py

@@ -190,4 +190,7 @@ def init_graph_construction(doi_input_list, search_depth, search_height, test_va
     del edges
     gc.collect()
 
-    return(new_nodes,new_edges, error_doi_list)
+    if test_var:
+        return(new_nodes, new_edges)
+    else:
+        return(new_nodes, new_edges, error_doi_list)

verarbeitung/update_graph/update_graph.py

@@ -110,4 +110,7 @@ def update_graph(new_doi_input_list, json_file, search_depth, search_height, tes
     if (len(inserted_nodes) > 0):
         connect_old_and_new_input(processed_list, valid_edges, inserted_nodes, old_search_depth, old_search_height, search_depth, search_height, test_var)
 
-    return(processed_list, valid_edges, error_doi_list) 
+    if test_var:
+        return(processed_list, valid_edges)
+    else:
+        return(processed_list, valid_edges, error_doi_list)