{"id":"https://openalex.org/W4230927156","doi":"https://doi.org/10.1186/s13321-017-0231-1","title":"Erratum to: The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching","display_name":"Erratum to: The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching","publication_year":2017,"publication_date":"2017-09-20","ids":{"openalex":"https://openalex.org/W4230927156","doi":"https://doi.org/10.1186/s13321-017-0231-1"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-017-0231-1","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-017-0231-1","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-017-0231-1","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"erratum","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-017-0231-1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5060194743","display_name":"Egon Willighagen","orcid":"https://orcid.org/0000-0001-7542-0286"},"institutions":[{"id":"https://openalex.org/I34352273","display_name":"Maastricht University","ror":"https://ror.org/02jz4aj89","country_code":"NL","type":"education","lineage":["https://openalex.org/I34352273"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"Egon L. Willighagen","raw_affiliation_strings":["Department of Bioinformatics - BiGCaT, NUTRIM, Maastricht University, 6200 MD, Maastricht, The Netherlands. egon.willighagen@maastrichtuniversity.nl","Department of Bioinformatics - BiGCaT, NUTRIM, Maastricht University, 6200 MD, Maastricht, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Department of Bioinformatics - BiGCaT, NUTRIM, Maastricht University, 6200 MD, Maastricht, The Netherlands. egon.willighagen@maastrichtuniversity.nl","institution_ids":[]},{"raw_affiliation_string":"Department of Bioinformatics - BiGCaT, NUTRIM, Maastricht University, 6200 MD, Maastricht, The Netherlands","institution_ids":["https://openalex.org/I34352273"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038050677","display_name":"John W. Mayfield","orcid":"https://orcid.org/0000-0001-7730-2646"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"John W. Mayfield","raw_affiliation_strings":["NextMove Software Ltd, Cambridge, CB4 0EY, UK"],"affiliations":[{"raw_affiliation_string":"NextMove Software Ltd, Cambridge, CB4 0EY, UK","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027509528","display_name":"Jonathan Alvarsson","orcid":"https://orcid.org/0000-0002-8682-7206"},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Jonathan Alvarsson","raw_affiliation_strings":["Department of Pharmaceutical Biosciences, Uppsala University, 751 24, Uppsala, Sweden"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Biosciences, Uppsala University, 751 24, Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025994042","display_name":"Arvid Berg","orcid":"https://orcid.org/0000-0001-6689-6901"},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Arvid Berg","raw_affiliation_strings":["Department of Pharmaceutical Biosciences, Uppsala University, 751 24, Uppsala, Sweden"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Biosciences, Uppsala University, 751 24, Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072219201","display_name":"Lars Carlsson","orcid":"https://orcid.org/0000-0001-9491-4134"},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Lars Carlsson","raw_affiliation_strings":["AstraZeneca, Innovative Medicines & Early Development, Quantitative Biology, M\u00f6ndal, Sweden"],"affiliations":[{"raw_affiliation_string":"AstraZeneca, Innovative Medicines & Early Development, Quantitative Biology, M\u00f6ndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056989071","display_name":"Nina Jeliazkova","orcid":"https://orcid.org/0000-0002-4322-6179"},"institutions":[{"id":"https://openalex.org/I4210145716","display_name":"IDEAconsult","ror":"https://ror.org/043r2f182","country_code":"BG","type":"other","lineage":["https://openalex.org/I4210145716"]}],"countries":["BG"],"is_corresponding":false,"raw_author_name":"Nina Jeliazkova","raw_affiliation_strings":["Ideaconsult Ltd, A. Kanchev 4, 1000, Sofia, Bulgaria"],"affiliations":[{"raw_affiliation_string":"Ideaconsult Ltd, A. Kanchev 4, 1000, Sofia, Bulgaria","institution_ids":["https://openalex.org/I4210145716"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012450310","display_name":"Stefan K\u00fchn","orcid":"https://orcid.org/0000-0002-5990-4157"},"institutions":[{"id":"https://openalex.org/I153648349","display_name":"University of Leicester","ror":"https://ror.org/04h699437","country_code":"GB","type":"education","lineage":["https://openalex.org/I153648349"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Stefan Kuhn","raw_affiliation_strings":["Department of Informatics, University of Leicester, Leicester, UK"],"affiliations":[{"raw_affiliation_string":"Department of Informatics, University of Leicester, Leicester, UK","institution_ids":["https://openalex.org/I153648349"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088461185","display_name":"Tom\u00e1\u0161 Pluskal","orcid":"https://orcid.org/0000-0002-6940-3006"},"institutions":[{"id":"https://openalex.org/I4210157710","display_name":"Whitehead Institute for Biomedical Research","ror":"https://ror.org/04vqm6w82","country_code":"US","type":"facility","lineage":["https://openalex.org/I4210157710","https://openalex.org/I63966007"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Tom\u00e1\u0161 Pluskal","raw_affiliation_strings":["Whitehead Institute for Biomedical Research, 455 Main Street, Cambridge, MA, 02142, USA"],"affiliations":[{"raw_affiliation_string":"Whitehead Institute for Biomedical Research, 455 Main Street, Cambridge, MA, 02142, USA","institution_ids":["https://openalex.org/I4210157710"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043068354","display_name":"Miguel Rojas\u2010Chert\u00f3","orcid":"https://orcid.org/0000-0002-4659-1446"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Miquel Rojas-Chert\u00f3","raw_affiliation_strings":["Qu\u00edmica Cl\u00ednica Aplicada, 43870, Amposta, Spain"],"affiliations":[{"raw_affiliation_string":"Qu\u00edmica Cl\u00ednica Aplicada, 43870, Amposta, Spain","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046663348","display_name":"Ola Spjuth","orcid":"https://orcid.org/0000-0002-8083-2864"},"institutions":[{"id":"https://openalex.org/I123387679","display_name":"Uppsala University","ror":"https://ror.org/048a87296","country_code":"SE","type":"education","lineage":["https://openalex.org/I123387679"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Ola Spjuth","raw_affiliation_strings":["Department of Pharmaceutical Biosciences, Uppsala University, 751 24, Uppsala, Sweden"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Biosciences, Uppsala University, 751 24, Uppsala, Sweden","institution_ids":["https://openalex.org/I123387679"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032118734","display_name":"Gilleain Torrance","orcid":"https://orcid.org/0000-0002-8368-6954"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Gilleain Torrance","raw_affiliation_strings":[", 4 Hanway Place, W1T 1HD, London, UK","4 Hanway Place, W1T 1HD, London, UK"],"affiliations":[{"raw_affiliation_string":", 4 Hanway Place, W1T 1HD, London, UK","institution_ids":[]},{"raw_affiliation_string":"4 Hanway Place, W1T 1HD, London, UK","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075750072","display_name":"Chris T. Evelo","orcid":"https://orcid.org/0000-0002-5301-3142"},"institutions":[{"id":"https://openalex.org/I34352273","display_name":"Maastricht University","ror":"https://ror.org/02jz4aj89","country_code":"NL","type":"education","lineage":["https://openalex.org/I34352273"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Chris T. Evelo","raw_affiliation_strings":["Department of Bioinformatics - BiGCaT, NUTRIM, Maastricht University, 6200 MD, Maastricht, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Department of Bioinformatics - BiGCaT, NUTRIM, Maastricht University, 6200 MD, Maastricht, The Netherlands","institution_ids":["https://openalex.org/I34352273"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069062997","display_name":"Rajarshi Guha","orcid":"https://orcid.org/0000-0001-7403-8819"},"institutions":[{"id":"https://openalex.org/I4210148682","display_name":"National Center for Advancing Translational Sciences","ror":"https://ror.org/04pw6fb54","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I4210148682"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Rajarshi Guha","raw_affiliation_strings":["National Center for Advancing Translational Sciences, 9800 Medical Center Drive, Rockville, MD, 20850, USA"],"affiliations":[{"raw_affiliation_string":"National Center for Advancing Translational Sciences, 9800 Medical Center Drive, Rockville, MD, 20850, USA","institution_ids":["https://openalex.org/I4210148682"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040194803","display_name":"Christoph Steinbeck","orcid":"https://orcid.org/0000-0001-6966-0814"},"institutions":[{"id":"https://openalex.org/I76198965","display_name":"Friedrich Schiller University Jena","ror":"https://ror.org/05qpz1x62","country_code":"DE","type":"education","lineage":["https://openalex.org/I76198965"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Christoph Steinbeck","raw_affiliation_strings":["Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller-University, Lessingstr. 8, 07743, Jena, Germany"],"affiliations":[{"raw_affiliation_string":"Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller-University, Lessingstr. 8, 07743, Jena, Germany","institution_ids":["https://openalex.org/I76198965"]}]}],"institutions":[],"countries_distinct_count":6,"institutions_distinct_count":14,"corresponding_author_ids":["https://openalex.org/A5060194743"],"corresponding_institution_ids":["https://openalex.org/I34352273"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":2.369,"has_fulltext":false,"cited_by_count":38,"citation_normalized_percentile":{"value":0.90478807,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"9","issue":"1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9940000176429749,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9940000176429749,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9861000180244446,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.982200026512146,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/substructure","display_name":"Substructure","score":0.7635694742202759},{"id":"https://openalex.org/keywords/depiction","display_name":"Depiction","score":0.6639370918273926},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5319331884384155},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4256117641925812},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3715440630912781},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.33415794372558594},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.16293859481811523},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.15503659844398499},{"id":"https://openalex.org/keywords/linguistics","display_name":"Linguistics","score":0.07909640669822693},{"id":"https://openalex.org/keywords/philosophy","display_name":"Philosophy","score":0.06483533978462219}],"concepts":[{"id":"https://openalex.org/C99679407","wikidata":"https://www.wikidata.org/wiki/Q56761637","display_name":"Substructure","level":2,"score":0.7635694742202759},{"id":"https://openalex.org/C2779702343","wikidata":"https://www.wikidata.org/wiki/Q1166770","display_name":"Depiction","level":2,"score":0.6639370918273926},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5319331884384155},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4256117641925812},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3715440630912781},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.33415794372558594},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.16293859481811523},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.15503659844398499},{"id":"https://openalex.org/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","level":1,"score":0.07909640669822693},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.06483533978462219},{"id":"https://openalex.org/C66938386","wikidata":"https://www.wikidata.org/wiki/Q633538","display_name":"Structural engineering","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-017-0231-1","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-017-0231-1","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-017-0231-1","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmh:oai:doaj.org/article:d29f0d164e91454a8645a5397063550f","is_oa":true,"landing_page_url":"https://doaj.org/article/d29f0d164e91454a8645a5397063550f","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 9, Iss 1, Pp 1-1 (2017)","raw_type":"article"},{"id":"pmh:oai:europepmc.org:4555437","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5607058","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"},{"id":"pmh:um:oai:cris.maastrichtuniversity.nl:publications/19bebd17-adb2-4061-aa75-9e24bea21ed4","is_oa":true,"landing_page_url":"https://cris.maastrichtuniversity.nl/en/publications/19bebd17-adb2-4061-aa75-9e24bea21ed4","pdf_url":null,"source":{"id":"https://openalex.org/S4306401843","display_name":"Data Archiving and Networked Services (DANS)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1322597698","host_organization_name":"Royal Netherlands Academy of Arts and Sciences","host_organization_lineage":["https://openalex.org/I1322597698"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, 9. BioMed Central Ltd","raw_type":"info:eu-repo/semantics/other"}],"best_oa_location":{"id":"doi:10.1186/s13321-017-0231-1","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-017-0231-1","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-017-0231-1","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4230927156.pdf","grobid_xml":"https://content.openalex.org/works/W4230927156.grobid-xml"},"referenced_works_count":1,"referenced_works":["https://openalex.org/W2622236128"],"related_works":["https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1989277833","https://openalex.org/W2949091063","https://openalex.org/W4230927156","https://openalex.org/W2130941503","https://openalex.org/W2600305734","https://openalex.org/W2058852477","https://openalex.org/W4360618983"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":10},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":4}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}
