{"id":"https://openalex.org/W2037253273","doi":"https://doi.org/10.1021/ci00026a007","title":"The Extent of the Relationship between the Graph-Theoretical and the Geometrical Shape Coefficients of Chemical Compounds","display_name":"The Extent of the Relationship between the Graph-Theoretical and the Geometrical Shape Coefficients of Chemical Compounds","publication_year":1995,"publication_date":"1995-07-01","ids":{"openalex":"https://openalex.org/W2037253273","doi":"https://doi.org/10.1021/ci00026a007","mag":"2037253273"},"language":"en","primary_location":{"id":"doi:10.1021/ci00026a007","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci00026a007","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Computer Sciences","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5106078714","display_name":"Peter A. Bath","orcid":"https://orcid.org/0000-0002-6310-7396"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Peter A. Bath","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022600229","display_name":"Andrew R. Poirrette","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Andrew R. Poirrette","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102885255","display_name":"Peter Willett","orcid":"https://orcid.org/0000-0003-4591-7173"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Peter Willett","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5112773116","display_name":"Frank H. Allen","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Frank H. Allen","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.0544,"has_fulltext":false,"cited_by_count":35,"citation_normalized_percentile":{"value":0.75791525,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"35","issue":"4","first_page":"714","last_page":"716"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.989799976348877,"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":0.989799976348877,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9746000170707703,"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/icon","display_name":"Icon","score":0.7148119807243347},{"id":"https://openalex.org/keywords/citation","display_name":"Citation","score":0.6115784049034119},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5647934079170227},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.5426954627037048},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.4771796464920044},{"id":"https://openalex.org/keywords/measure","display_name":"Measure (data warehouse)","score":0.426903635263443},{"id":"https://openalex.org/keywords/library-science","display_name":"Library science","score":0.2635285258293152},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.15097755193710327},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.14348113536834717}],"concepts":[{"id":"https://openalex.org/C2778447006","wikidata":"https://www.wikidata.org/wiki/Q1156474","display_name":"Icon","level":2,"score":0.7148119807243347},{"id":"https://openalex.org/C2778805511","wikidata":"https://www.wikidata.org/wiki/Q1713","display_name":"Citation","level":2,"score":0.6115784049034119},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5647934079170227},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5426954627037048},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.4771796464920044},{"id":"https://openalex.org/C2780009758","wikidata":"https://www.wikidata.org/wiki/Q6804172","display_name":"Measure (data warehouse)","level":2,"score":0.426903635263443},{"id":"https://openalex.org/C161191863","wikidata":"https://www.wikidata.org/wiki/Q199655","display_name":"Library science","level":1,"score":0.2635285258293152},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.15097755193710327},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.14348113536834717},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci00026a007","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci00026a007","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Computer Sciences","raw_type":"journal-article"},{"id":"pmh:oai:eprints.whiterose.ac.uk:9109","is_oa":false,"landing_page_url":"http://eprints.whiterose.ac.uk/9109/","pdf_url":null,"source":{"id":"https://openalex.org/S4306400854","display_name":"White Rose Research Online (University of Leeds, The University of Sheffield, University of York)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2800616092","host_organization_name":"White Rose University Consortium","host_organization_lineage":["https://openalex.org/I2800616092"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320332167","display_name":"Directorate for Biological Sciences","ror":"https://ror.org/001xhss06"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W3175319091","https://openalex.org/W2056060060","https://openalex.org/W1504514227","https://openalex.org/W220677501","https://openalex.org/W2076882245","https://openalex.org/W2175435306","https://openalex.org/W4360922125","https://openalex.org/W2981902742","https://openalex.org/W4207071872","https://openalex.org/W4283720006"],"abstract_inverted_index":{"It":[0],"has":[1],"been":[2],"suggested":[3],"that":[4,22,50,69],"the":[5,13,16,44,60],"radius-diameter":[6],"diagram":[7],"provides":[8],"an":[9,36],"effective":[10],"characterization":[11],"of":[12,19,26,38,57,67],"graphtheoretical":[14],"and":[15,21,48],"geometric":[17],"shapes":[18],"molecules":[20,42],"these":[23],"two":[24,61],"types":[25],"shape":[27,62],"are":[28],"correlated":[29],"with":[30],"each":[31],"other.":[32],"This":[33],"paper":[34],"reports":[35],"analysis":[37],"25":[39],"332":[40],"organic":[41],"from":[43],"Cambridge":[45],"Structural":[46],"Database":[47],"shows":[49],"there":[51],"is":[52],"only":[53],"a":[54],"low":[55],"degree":[56],"correlation":[58],"between":[59],"measures,":[63],"even":[64],"for":[65],"sets":[66],"structures":[68],"have":[70],"minimal":[71],"conformational":[72],"flexibility.":[73]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":3},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
