tests

start_script.py

@@ -6,11 +6,12 @@ from verarbeitung.process_main import Processing
 
 
 doi_list = []
-#doi_list.append('https://pubs.acs.org/doi/10.1021/acs.jcim.9b00249')
+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.jmedchem.0c01332')
-doi_list.append('https://pubs.acs.org/doi/10.1021/acs.jcim.6b00709')
+#doi_list.append('https://doi.org/10.1021/acs.jmedchem.0c01332')
+#doi_list.append('https://pubs.acs.org/doi/10.1021/acs.jcim.6b00709')
+#doi_list.append('https://doi.org/10.1021/acs.chemrev.8b00728')
 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
+{"nodes": [{"doi": "https://doi.org/10.1021/acs.jcim.9b00249", "name": "Comparing Molecular Patterns Using the Example of SMARTS: Applications and Filter Collection Analysis", "author": ["Emanuel S. R. Ehmki", "Robert Schmidt", "Farina Ohm", "Matthias Rarey"], "year": "May 24, 2019", "journal": "Journal of Chemical Information and Modeling", "group": "Input", "depth": 0, "citations": 6}, {"doi": "https://doi.org/10.1021/acs.jcim.1c01192", "name": "Influence of Template Size, Canonicalization, and Exclusivity for Retrosynthesis and Reaction Prediction Applications", "author": ["Esther Heid", "Jiannan Liu", "Andrea Aude", "William H. Green"], "year": "December 23, 2021", "journal": "Journal of Chemical Information and Modeling", "group": "Citedby", "depth": 1, "citations": 0}, {"doi": "https://doi.org/10.1021/acs.chemrev.1c00107", "name": "Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems", "author": ["John A. Keith", "Valentin Vassilev-Galindo", "Bingqing Cheng", "Stefan Chmiela", "Michael Gastegger", "Klaus-Robert M\u00fcller", "Alexandre Tkatchenko"], "year": "July 7, 2021", "journal": "Chem. Rev.", "group": "Citedby", "depth": 1, "citations": 4}, {"doi": "https://doi.org/10.1021/acs.jcim.0c00741", "name": "Disconnected Maximum Common Substructures under Constraints", "author": ["Robert Schmidt", "Florian Krull", "Anna Lina Heinzke", "Matthias Rarey"], "year": "December 16, 2020", "journal": "Journal of Chemical Information and Modeling", "group": "Citedby", "depth": 1, "citations": 0}, {"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": "Citedby", "depth": 1, "citations": 9}, {"doi": "https://doi.org/10.1021/acs.jcim.9b00250", "name": "Comparing Molecular Patterns Using the Example of SMARTS: Theory and Algorithms", "author": ["Robert Schmidt", "Emanuel S. R. Ehmki", "Farina Ohm", "Hans-Christian Ehrlich", "Andriy Mashychev", "Matthias Rarey"], "year": "May 23, 2019", "journal": "Journal of Chemical Information and Modeling", "group": "Citedby", "depth": 1, "citations": 13}, {"doi": "https://doi.org/10.1021/acs.joc.1c02387", "name": "Seeking the Optimal Descriptor for SN2 Reactions through Statistical Analysis of Density Functional Theory Results", "author": ["Luc\u00eda Mor\u00e1n-Gonz\u00e1lez", "Maria Besora", "Feliu Maseras"], "year": "December 22, 2021", "journal": "J. Org. Chem.", "group": "Citedby", "depth": 2, "citations": 0}, {"doi": "https://doi.org/10.1021/acs.jpclett.1c03469", "name": "Significance of the Chemical Environment of an Element in Nonadiabatic Molecular Dynamics: Feature Selection and Dimensionality Reduction with Machine Learning", "author": ["Wei Bin How", "Bipeng Wang", "Weibin Chu", "Alexandre Tkatchenko", "Oleg V. Prezhdo"], "year": "December 13, 2021", "journal": "J. Phys. Chem. Lett.", "group": "Citedby", "depth": 2, "citations": 0}, {"doi": "https://doi.org/10.1021/acs.jpcb.1c08383", "name": "Molecular Simulations of Aqueous Electrolytes: Role of Explicit Inclusion of Charge Transfer into Force Fields", "author": ["Max L. Berkowitz"], "year": "November 22, 2021", "journal": "Journal of Physical Chemistry B", "group": "Citedby", "depth": 2, "citations": 0}, {"doi": "https://doi.org/10.1021/acs.jpca.1c06264", "name": "Topological Characterization and Graph Entropies of Tessellations of Kekulene Structures: Existence of Isentropic Structures and Applications to Thermochemistry, Nuclear Magnetic Resonance, and Electron Spin Resonance", "author": ["S. Ruth Julie Kavitha", "Jessie Abraham", "Micheal Arockiaraj", "Joseph Jency", "Krishnan Balasubramanian"], "year": "September 1, 2021", "journal": "J. Phys. Chem. A", "group": "Citedby", "depth": 2, "citations": 0}, {"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": 2, "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": 2, "citations": 0}, {"doi": "https://doi.org/10.1021/acs.jcim.1c00226", "name": "Automatic Identification of Lansoprazole Degradants under Stress Conditions by LC-HRMS with MassChemSite and WebChembase", "author": ["Stefano Bonciarelli", "Jenny Desantis", "Laura Goracci", "Lydia Siragusa", "Ismael Zamora", "Elisabeth Ortega-Carrasco"], "year": "June 1, 2021", "journal": "Journal of Chemical Information and Modeling", "group": "Citedby", "depth": 2, "citations": 0}, {"doi": "https://doi.org/10.1021/acs.chemrestox.0c00006", "name": "Computational Approaches to Identify Structural Alerts and Their Applications in Environmental Toxicology and Drug Discovery", "author": ["Hongbin Yang", "Chaofeng Lou", "Weihua Li", "Guixia Liu", "Yun Tang"], "year": "February 24, 2020", "journal": "Chem. Res. Toxicol.", "group": "Citedby", "depth": 2, "citations": 12}, {"doi": "https://doi.org/10.1021/acs.est.9b06379", "name": "Toward a Global Understanding of Chemical Pollution: A First Comprehensive Analysis of National and Regional Chemical Inventories", "author": ["Zhanyun Wang", "Glen W. Walker", "Derek C. G. Muir", "Kakuko Nagatani-Yoshida"], "year": "January 22, 2020", "journal": "Environ. Sci. Technol.", "group": "Citedby", "depth": 2, "citations": 100}], "links": [{"source": "https://doi.org/10.1021/acs.jcim.1c01192", "target": "https://doi.org/10.1021/acs.jcim.9b00249"}, {"source": "https://doi.org/10.1021/acs.chemrev.1c00107", "target": "https://doi.org/10.1021/acs.jcim.9b00249"}, {"source": "https://doi.org/10.1021/acs.jcim.0c00741", "target": "https://doi.org/10.1021/acs.jcim.9b00249"}, {"source": "https://doi.org/10.1021/acs.jmedchem.0c01332", "target": "https://doi.org/10.1021/acs.jcim.9b00249"}, {"source": "https://doi.org/10.1021/acs.jcim.9b00250", "target": "https://doi.org/10.1021/acs.jcim.9b00249"}, {"source": "https://doi.org/10.1021/acs.joc.1c02387", "target": "https://doi.org/10.1021/acs.chemrev.1c00107"}, {"source": "https://doi.org/10.1021/acs.jpclett.1c03469", "target": "https://doi.org/10.1021/acs.chemrev.1c00107"}, {"source": "https://doi.org/10.1021/acs.jpcb.1c08383", "target": "https://doi.org/10.1021/acs.chemrev.1c00107"}, {"source": "https://doi.org/10.1021/acs.jpca.1c06264", "target": "https://doi.org/10.1021/acs.chemrev.1c00107"}, {"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.1c01192", "target": "https://doi.org/10.1021/acs.jcim.9b00250"}, {"source": "https://doi.org/10.1021/acs.chemrev.1c00107", "target": "https://doi.org/10.1021/acs.jcim.9b00250"}, {"source": "https://doi.org/10.1021/acs.jcim.1c00226", "target": "https://doi.org/10.1021/acs.jcim.9b00250"}, {"source": "https://doi.org/10.1021/acs.jcim.0c00741", "target": "https://doi.org/10.1021/acs.jcim.9b00250"}, {"source": "https://doi.org/10.1021/acs.jmedchem.0c01332", "target": "https://doi.org/10.1021/acs.jcim.9b00250"}, {"source": "https://doi.org/10.1021/acs.chemrestox.0c00006", "target": "https://doi.org/10.1021/acs.jcim.9b00250"}, {"source": "https://doi.org/10.1021/acs.est.9b06379", "target": "https://doi.org/10.1021/acs.jcim.9b00250"}, {"source": "https://doi.org/10.1021/acs.jcim.9b00249", "target": "https://doi.org/10.1021/acs.jcim.9b00250"}]}
\ No newline at end of file