{"id":"https://openalex.org/W2588920867","doi":"https://doi.org/10.1186/s13321-017-0196-0","title":"Technical implications of new IUPAC elements in cheminformatics","display_name":"Technical implications of new IUPAC elements in cheminformatics","publication_year":2017,"publication_date":"2017-02-13","ids":{"openalex":"https://openalex.org/W2588920867","doi":"https://doi.org/10.1186/s13321-017-0196-0","mag":"2588920867","pmid":"https://pubmed.ncbi.nlm.nih.gov/28286573"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-017-0196-0","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-017-0196-0","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-017-0196-0","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":"editorial","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-017-0196-0","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5038050677","display_name":"John W. Mayfield","orcid":"https://orcid.org/0000-0001-7730-2646"},"institutions":[{"id":"https://openalex.org/I4210107830","display_name":"Nerve Centre","ror":"https://ror.org/01r7ewj84","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I4210107830"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"John W. Mayfield","raw_affiliation_strings":["NextMove Software Ltd, Innovation Centre (Unit 23), Science Park, Cambridge, CB4 0EY UK","NextMove Software Ltd, Innovation Centre (Unit 23), Science Park, Cambridge, CB4 0EY, UK"],"affiliations":[{"raw_affiliation_string":"NextMove Software Ltd, Innovation Centre (Unit 23), Science Park, Cambridge, CB4 0EY UK","institution_ids":["https://openalex.org/I4210107830"]},{"raw_affiliation_string":"NextMove Software Ltd, Innovation Centre (Unit 23), Science Park, Cambridge, CB4 0EY, UK","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5064515321","display_name":"Roger A. Sayle","orcid":"https://orcid.org/0000-0003-0188-471X"},"institutions":[{"id":"https://openalex.org/I4210107830","display_name":"Nerve Centre","ror":"https://ror.org/01r7ewj84","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I4210107830"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Roger A. Sayle","raw_affiliation_strings":["NextMove Software Ltd, Innovation Centre (Unit 23), Science Park, Cambridge, CB4 0EY UK","NextMove Software Ltd, Innovation Centre (Unit 23), Science Park, Cambridge, CB4 0EY, UK"],"affiliations":[{"raw_affiliation_string":"NextMove Software Ltd, Innovation Centre (Unit 23), Science Park, Cambridge, CB4 0EY UK","institution_ids":["https://openalex.org/I4210107830"]},{"raw_affiliation_string":"NextMove Software Ltd, Innovation Centre (Unit 23), Science Park, Cambridge, CB4 0EY, UK","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5038050677"],"corresponding_institution_ids":["https://openalex.org/I4210107830"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":0.0,"has_fulltext":true,"cited_by_count":1,"citation_normalized_percentile":{"value":0.01813349,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"9","issue":"1","first_page":"10","last_page":"10"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13297","display_name":"History and advancements in chemistry","score":0.9988999962806702,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T13297","display_name":"History and advancements in chemistry","score":0.9988999962806702,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10973","display_name":"Radioactive element chemistry and processing","score":0.9986000061035156,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12613","display_name":"X-ray Diffraction in Crystallography","score":0.9919999837875366,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.9842387437820435},{"id":"https://openalex.org/keywords/chemical-nomenclature","display_name":"Chemical nomenclature","score":0.8515454530715942},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7017918825149536},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.5824328064918518},{"id":"https://openalex.org/keywords/element","display_name":"Element (criminal law)","score":0.48029181361198425},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.4293662905693054},{"id":"https://openalex.org/keywords/software-engineering","display_name":"Software engineering","score":0.37545081973075867},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2823401093482971},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.18567708134651184},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.09821781516075134},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.0618644654750824}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.9842387437820435},{"id":"https://openalex.org/C125832229","wikidata":"https://www.wikidata.org/wiki/Q6503924","display_name":"Chemical nomenclature","level":2,"score":0.8515454530715942},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7017918825149536},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.5824328064918518},{"id":"https://openalex.org/C200288055","wikidata":"https://www.wikidata.org/wiki/Q2621792","display_name":"Element (criminal law)","level":2,"score":0.48029181361198425},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.4293662905693054},{"id":"https://openalex.org/C115903868","wikidata":"https://www.wikidata.org/wiki/Q80993","display_name":"Software engineering","level":1,"score":0.37545081973075867},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2823401093482971},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.18567708134651184},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.09821781516075134},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0618644654750824},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1186/s13321-017-0196-0","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-017-0196-0","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-017-0196-0","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":"pmid:28286573","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28286573","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of cheminformatics","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:5307489","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5307489","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"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":"J Cheminform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-017-0196-0","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-017-0196-0","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-017-0196-0","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/W2588920867.pdf","grobid_xml":"https://content.openalex.org/works/W2588920867.grobid-xml"},"referenced_works_count":6,"referenced_works":["https://openalex.org/W1976892175","https://openalex.org/W2123179625","https://openalex.org/W2127358324","https://openalex.org/W2148797284","https://openalex.org/W2169678694","https://openalex.org/W2177317049"],"related_works":["https://openalex.org/W1573015311","https://openalex.org/W1570419641","https://openalex.org/W4386509167","https://openalex.org/W2889938001","https://openalex.org/W4293771607","https://openalex.org/W3165034028","https://openalex.org/W2296499206","https://openalex.org/W2095596879","https://openalex.org/W3186979489","https://openalex.org/W2791643579"],"abstract_inverted_index":{"The":[0,18],"symbols":[1],"for":[2],"the":[3],"new":[4],"IUPAC":[5],"elements":[6],"named":[7],"in":[8],"November":[9],"2016":[10],"can":[11],"introduce":[12],"subtle":[13],"ambiguities":[14,19],"within":[15],"cheminformatics":[16],"software.":[17],"are":[20],"described":[21],"and":[22],"demonstrated":[23],"by":[24],"highlighting":[25],"inconsistencies":[26],"between":[27],"software":[28],"when":[29],"handling":[30],"existing":[31],"element":[32],"symbols.":[33]},"counts_by_year":[{"year":2021,"cited_by_count":1}],"updated_date":"2026-04-21T08:09:41.155169","created_date":"2025-10-10T00:00:00"}
