{"id":"https://openalex.org/W2034906879","doi":"https://doi.org/10.1021/ci0100548","title":"Substructure, Subgraph, and Walk Counts as Measures of the Complexity of Graphs and Molecules","display_name":"Substructure, Subgraph, and Walk Counts as Measures of the Complexity of Graphs and Molecules","publication_year":2001,"publication_date":"2001-11-01","ids":{"openalex":"https://openalex.org/W2034906879","doi":"https://doi.org/10.1021/ci0100548","mag":"2034906879","pmid":"https://pubmed.ncbi.nlm.nih.gov/11749569"},"language":"en","primary_location":{"id":"doi:10.1021/ci0100548","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0100548","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","pubmed"],"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/A5019261801","display_name":"Gerta R\u00fccker","orcid":"https://orcid.org/0000-0002-2192-2560"},"institutions":[{"id":"https://openalex.org/I54009628","display_name":"University of Bayreuth","ror":"https://ror.org/0234wmv40","country_code":"DE","type":"education","lineage":["https://openalex.org/I54009628"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Gerta R\u00fccker","raw_affiliation_strings":["Department of Mathematics, Universit\u00e4t Bayreuth, D-95440 Bayreuth, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mathematics, Universit\u00e4t Bayreuth, D-95440 Bayreuth, Germany","institution_ids":["https://openalex.org/I54009628"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5027430861","display_name":"Christoph R\u00fccker","orcid":"https://orcid.org/0000-0002-9287-3153"},"institutions":[{"id":"https://openalex.org/I54009628","display_name":"University of Bayreuth","ror":"https://ror.org/0234wmv40","country_code":"DE","type":"education","lineage":["https://openalex.org/I54009628"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Christoph R\u00fccker","raw_affiliation_strings":["Department of Mathematics, Universit\u00e4t Bayreuth, D-95440 Bayreuth, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mathematics, Universit\u00e4t Bayreuth, D-95440 Bayreuth, Germany","institution_ids":["https://openalex.org/I54009628"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I54009628"],"apc_list":null,"apc_paid":null,"fwci":5.0006,"has_fulltext":false,"cited_by_count":43,"citation_normalized_percentile":{"value":0.9508319,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"41","issue":"6","first_page":"1457","last_page":"1462"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"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":0.9995999932289124,"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/T11476","display_name":"Graph theory and applications","score":0.9991000294685364,"subfield":{"id":"https://openalex.org/subfields/2608","display_name":"Geometry and Topology"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13297","display_name":"History and advancements in chemistry","score":0.980400025844574,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/substructure","display_name":"Substructure","score":0.9490041136741638},{"id":"https://openalex.org/keywords/netlogo","display_name":"NetLogo","score":0.6007006168365479},{"id":"https://openalex.org/keywords/construct","display_name":"Construct (python library)","score":0.521941602230072},{"id":"https://openalex.org/keywords/induced-subgraph","display_name":"Induced subgraph","score":0.5085552930831909},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.4435206353664398},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.4185783267021179},{"id":"https://openalex.org/keywords/heteroatom","display_name":"Heteroatom","score":0.41208553314208984},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3906899094581604},{"id":"https://openalex.org/keywords/discrete-mathematics","display_name":"Discrete mathematics","score":0.3235933780670166},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.29373714327812195},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.09150949120521545},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.09096711874008179},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.08099710941314697}],"concepts":[{"id":"https://openalex.org/C99679407","wikidata":"https://www.wikidata.org/wiki/Q56761637","display_name":"Substructure","level":2,"score":0.9490041136741638},{"id":"https://openalex.org/C167221231","wikidata":"https://www.wikidata.org/wiki/Q672307","display_name":"NetLogo","level":2,"score":0.6007006168365479},{"id":"https://openalex.org/C2780801425","wikidata":"https://www.wikidata.org/wiki/Q5164392","display_name":"Construct (python library)","level":2,"score":0.521941602230072},{"id":"https://openalex.org/C2778012994","wikidata":"https://www.wikidata.org/wiki/Q24743362","display_name":"Induced subgraph","level":4,"score":0.5085552930831909},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.4435206353664398},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.4185783267021179},{"id":"https://openalex.org/C20950531","wikidata":"https://www.wikidata.org/wiki/Q161940","display_name":"Heteroatom","level":3,"score":0.41208553314208984},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3906899094581604},{"id":"https://openalex.org/C118615104","wikidata":"https://www.wikidata.org/wiki/Q121416","display_name":"Discrete mathematics","level":1,"score":0.3235933780670166},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.29373714327812195},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.09150949120521545},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.09096711874008179},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.08099710941314697},{"id":"https://openalex.org/C66938386","wikidata":"https://www.wikidata.org/wiki/Q633538","display_name":"Structural engineering","level":1,"score":0.0},{"id":"https://openalex.org/C2780378348","wikidata":"https://www.wikidata.org/wiki/Q25351438","display_name":"Ring (chemistry)","level":2,"score":0.0},{"id":"https://openalex.org/C80899671","wikidata":"https://www.wikidata.org/wiki/Q1304193","display_name":"Vertex (graph theory)","level":3,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1021/ci0100548","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0100548","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":"pmid:11749569","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/11749569","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 chemical information and computer sciences","raw_type":null},{"id":"pmh:oai:freidok.uni-freiburg.de:41454","is_oa":false,"landing_page_url":"https://freidok.uni-freiburg.de/data/41454","pdf_url":null,"source":{"id":"https://openalex.org/S4306401057","display_name":"FreiDok plus (Universit\u00e4tsbibliothek Freiburg)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I161046081","host_organization_name":"University of Freiburg","host_organization_lineage":["https://openalex.org/I161046081"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Computer Sciences. - 41, 6 (2001) , 1457-1462, ISSN: 0095-2338","raw_type":"article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":13,"referenced_works":["https://openalex.org/W623814603","https://openalex.org/W1973615440","https://openalex.org/W1985043579","https://openalex.org/W1993650272","https://openalex.org/W2012243051","https://openalex.org/W2027484859","https://openalex.org/W2059260825","https://openalex.org/W2092250250","https://openalex.org/W2167676173","https://openalex.org/W2951046453","https://openalex.org/W2952647302","https://openalex.org/W4240375161","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W3023917853","https://openalex.org/W4224013512","https://openalex.org/W4252443692","https://openalex.org/W2557308315","https://openalex.org/W1575852573","https://openalex.org/W27898408","https://openalex.org/W2036956123","https://openalex.org/W3153444835","https://openalex.org/W2040907244","https://openalex.org/W4253502255"],"abstract_inverted_index":{"In":[0],"discussions":[1],"of":[2,16,62,79,82,92,99,169],"unsaturated":[3],"compounds":[4,157],"represented":[5],"by":[6,106],"multigraphs":[7],"it":[8,86],"is":[9,23,31,38,67,104,114,127],"necessary":[10],"to":[11,40,89,95,119,165],"distinguish":[12],"between":[13],"the":[14,21,35,77,107,149,163],"notions":[15],"substructure":[17,123],"and":[18,25,27,42,46,59,65,138,161],"subgraph.":[19],"Here":[20],"difference":[22],"explained":[24],"exemplified,":[26],"a":[28,49,96],"computer":[29],"program":[30,108],"introduced":[32],"which":[33,55,103],"for":[34,48,76,141,155],"first":[36],"time":[37],"able":[39],"construct":[41],"count":[43],"all":[44,63],"substructures":[45,64],"subgraphs":[47,66],"colored":[50],"multigraph":[51],"(a":[52],"molecular":[53,170],"compound":[54],"may":[56],"contain":[57],"unsaturation":[58],"heteroatoms).":[60],"Construction":[61],"computationally":[68],"demanding;":[69],"therefore,":[70],"two":[71],"alternatives":[72],"are":[73,144],"pointed":[74],"out":[75],"treatment":[78],"large":[80],"sets":[81],"compounds:":[83],"(i)":[84],"Often":[85],"will":[87],"suffice":[88],"consider":[90],"counts":[91,126,143],"substructures/subgraphs":[93],"up":[94],"certain":[97,156],"number":[98],"edges":[100],"only,":[101],"information":[102,117],"provided":[105],"much":[109],"more":[110,130],"rapidly.":[111],"(ii)":[112],"It":[113],"shown":[115],"that":[116,120,146],"equivalent":[118],"gained":[121],"from":[122,148,162],"or":[124],"subgraph":[125],"often":[128],"far":[129],"easily":[131],"available":[132],"using":[133],"walk":[134],"counts.":[135],"Some":[136],"problems":[137],"their":[139],"consequences":[140],"substructure/subgraph/walk":[142],"discussed":[145],"arise":[147],"models":[150],"used":[151],"in":[152],"organic":[153],"chemistry":[154],"such":[158],"as":[159],"aromatics":[160],"necessity":[164],"express":[166],"qualitative":[167],"features":[168],"structures":[171],"numerically.":[172]},"counts_by_year":[{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}