From 5f64b366808d2f92f5b2af2d9827eb0c071880c6 Mon Sep 17 00:00:00 2001
From: Malte Schokolowski <baw8441@uni-hamburg.de>
Date: Fri, 24 Dec 2021 13:08:24 +0100
Subject: [PATCH] changed return values depending on test/url call
---
input/get/__pycache__/__init__.cpython-38.pyc | Bin 153 -> 157 bytes
input/get/__pycache__/acs.cpython-38.pyc | Bin 4193 -> 4197 bytes
.../journal_fetcher.cpython-38.pyc | Bin 3793 -> 3797 bytes
input/get/__pycache__/nature.cpython-38.pyc | Bin 1632 -> 1636 bytes
.../start_script.py => start_script.py | 2 +-
test.json | 1 +
.../construct_new_graph/initialize_graph.py | 5 ++++-
verarbeitung/update_graph/update_graph.py | 5 ++++-
8 files changed, 10 insertions(+), 3 deletions(-)
rename verarbeitung/start_script.py => start_script.py (90%)
create mode 100644 test.json
diff --git a/input/get/__pycache__/__init__.cpython-38.pyc b/input/get/__pycache__/__init__.cpython-38.pyc
index a1e24ad908499dfeb45afebf60601d0704dbbbcb..f12fb9c33e874aa1c55d94725f867ac6503d407e 100644
GIT binary patch
delta 79
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delta 75
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diff --git a/input/get/__pycache__/acs.cpython-38.pyc b/input/get/__pycache__/acs.cpython-38.pyc
index f3585b798ebbeab22676f00cc409ef48cd6b6019..121d1856184f02775d5bb84d081dcd91a648ea67 100644
GIT binary patch
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delta 100
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diff --git a/input/get/__pycache__/journal_fetcher.cpython-38.pyc b/input/get/__pycache__/journal_fetcher.cpython-38.pyc
index 3be8ddceae79b7f027f194a2c4cec6c1fe9575a5..72a774c45762b3d4cb37a7089f4d8275dab0e533 100644
GIT binary patch
delta 251
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delta 247
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diff --git a/input/get/__pycache__/nature.cpython-38.pyc b/input/get/__pycache__/nature.cpython-38.pyc
index 6008e587da3dab81c3c79bb42345b63f0226ebbd..3afb8454a05c8afe9b1f2aba3f534d66cbd8ae3a 100644
GIT binary patch
delta 149
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delta 164
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ATL1t6
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 4901706..9e674cf 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 0000000..4ae068d
--- /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 4446453..3807842 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 739aa71..2aaf214 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)
--
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