diff --git a/input/get/__pycache__/__init__.cpython-38.pyc b/input/get/__pycache__/__init__.cpython-38.pyc index a1e24ad908499dfeb45afebf60601d0704dbbbcb..f12fb9c33e874aa1c55d94725f867ac6503d407e 100644 Binary files a/input/get/__pycache__/__init__.cpython-38.pyc and b/input/get/__pycache__/__init__.cpython-38.pyc differ diff --git a/input/get/__pycache__/acs.cpython-38.pyc b/input/get/__pycache__/acs.cpython-38.pyc index f3585b798ebbeab22676f00cc409ef48cd6b6019..121d1856184f02775d5bb84d081dcd91a648ea67 100644 Binary files a/input/get/__pycache__/acs.cpython-38.pyc and b/input/get/__pycache__/acs.cpython-38.pyc differ diff --git a/input/get/__pycache__/journal_fetcher.cpython-38.pyc b/input/get/__pycache__/journal_fetcher.cpython-38.pyc index 3be8ddceae79b7f027f194a2c4cec6c1fe9575a5..72a774c45762b3d4cb37a7089f4d8275dab0e533 100644 Binary files a/input/get/__pycache__/journal_fetcher.cpython-38.pyc and b/input/get/__pycache__/journal_fetcher.cpython-38.pyc differ diff --git a/input/get/__pycache__/nature.cpython-38.pyc b/input/get/__pycache__/nature.cpython-38.pyc index 6008e587da3dab81c3c79bb42345b63f0226ebbd..3afb8454a05c8afe9b1f2aba3f534d66cbd8ae3a 100644 Binary files a/input/get/__pycache__/nature.cpython-38.pyc and b/input/get/__pycache__/nature.cpython-38.pyc differ diff --git a/verarbeitung/start_script.py b/start_script.py similarity index 90% rename from verarbeitung/start_script.py rename to start_script.py index 4901706ce6d856752af76fc1ba25385b5ab73f6b..9e674cfb87b30c403c641119bc4cc344e2bc6acc 100644 --- a/verarbeitung/start_script.py +++ b/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) diff --git a/test.json b/test.json new file mode 100644 index 0000000000000000000000000000000000000000..4ae068da7d62b6aca3b24f94807ac9404404f08f --- /dev/null +++ b/test.json @@ -0,0 +1 @@ +{"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 diff --git a/verarbeitung/construct_new_graph/initialize_graph.py b/verarbeitung/construct_new_graph/initialize_graph.py index 444645382b1afec2454d693f7acf816ef626f852..3807842cb6d96275194dfa4f715763abc2d7d738 100644 --- a/verarbeitung/construct_new_graph/initialize_graph.py +++ b/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) diff --git a/verarbeitung/update_graph/update_graph.py b/verarbeitung/update_graph/update_graph.py index 739aa71010af5de587408b4dcadd713c0a71cc99..2aaf2140dcb6daf69a30f47acfdbd079a6e41374 100644 --- a/verarbeitung/update_graph/update_graph.py +++ b/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)