{"id":"https://openalex.org/W6911745806","doi":"https://doi.org/10.5281/zenodo.14997207","title":"Representation of molecules by sequences of instructions","display_name":"Representation of molecules by sequences of instructions","publication_year":2025,"publication_date":"2025-03-10","ids":{"openalex":"https://openalex.org/W6911745806","doi":"https://doi.org/10.5281/zenodo.14997207"},"language":"en","primary_location":{"id":"doi:10.5281/zenodo.14997207","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.14997207","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Software"},"type":"software","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.5281/zenodo.14997207","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Karl, Thurnhofer-Hemsi","orcid":"https://orcid.org/0000-0001-6519-1213"},"institutions":[{"id":"https://openalex.org/I4210164724","display_name":"Instituto de Investigaci\u00f3n Biom\u00e9dica de M\u00e1laga","ror":"https://ror.org/05n3asa33","country_code":"ES","type":"facility","lineage":["https://openalex.org/I4210164724"]},{"id":"https://openalex.org/I82767444","display_name":"Universidad de M\u00e1laga","ror":"https://ror.org/036b2ww28","country_code":"ES","type":"education","lineage":["https://openalex.org/I82767444"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Karl, Thurnhofer-Hemsi","raw_affiliation_strings":["ITIS Software, University of M\u00e1laga, C/Arquitecto Francisco Pe\u00f1alosa 18, 29010 M\u00e1laga, Spain","Biomedic Research Institute of M\u00e1laga, IBIMA Plataforma BIONAND, C/Doctor Miguel D\u00edaz Recio, 28, 29010  M\u00e1laga, Spain"],"raw_orcid":"https://orcid.org/0000-0001-6519-1213","affiliations":[{"raw_affiliation_string":"ITIS Software, University of M\u00e1laga, C/Arquitecto Francisco Pe\u00f1alosa 18, 29010 M\u00e1laga, Spain","institution_ids":["https://openalex.org/I82767444"]},{"raw_affiliation_string":"Biomedic Research Institute of M\u00e1laga, IBIMA Plataforma BIONAND, C/Doctor Miguel D\u00edaz Recio, 28, 29010  M\u00e1laga, Spain","institution_ids":["https://openalex.org/I4210164724"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Iv\u00e1n, Garc\u00eda-Aguilar","orcid":"https://orcid.org/0000-0001-5476-6704"},"institutions":[{"id":"https://openalex.org/I4210164724","display_name":"Instituto de Investigaci\u00f3n Biom\u00e9dica de M\u00e1laga","ror":"https://ror.org/05n3asa33","country_code":"ES","type":"facility","lineage":["https://openalex.org/I4210164724"]},{"id":"https://openalex.org/I82767444","display_name":"Universidad de M\u00e1laga","ror":"https://ror.org/036b2ww28","country_code":"ES","type":"education","lineage":["https://openalex.org/I82767444"]},{"id":"https://openalex.org/I97750245","display_name":"Software (Spain)","ror":"https://ror.org/02ethns06","country_code":"ES","type":"company","lineage":["https://openalex.org/I4210087817","https://openalex.org/I97750245"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Iv\u00e1n, Garc\u00eda-Aguilar","raw_affiliation_strings":["ITIS Software, Universidad de M\u00e1laga, C/Arquitecto Francisco Pe\u00f1alosa 18, 29010 M\u00e1laga, Spain","Biomedic Research Institute of M\u00e1laga, IBIMA Plataforma BIONAND, C/Doctor Miguel D\u00edaz Recio, 28, 29010  M\u00e1laga, Spain"],"raw_orcid":"https://orcid.org/0000-0001-5476-6704","affiliations":[{"raw_affiliation_string":"ITIS Software, Universidad de M\u00e1laga, C/Arquitecto Francisco Pe\u00f1alosa 18, 29010 M\u00e1laga, Spain","institution_ids":["https://openalex.org/I82767444","https://openalex.org/I97750245"]},{"raw_affiliation_string":"Biomedic Research Institute of M\u00e1laga, IBIMA Plataforma BIONAND, C/Doctor Miguel D\u00edaz Recio, 28, 29010  M\u00e1laga, Spain","institution_ids":["https://openalex.org/I4210164724"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Jos\u00e9 David, Fern\u00e1ndez-Rodr\u00edguez","orcid":"https://orcid.org/0000-0003-3702-2230"},"institutions":[{"id":"https://openalex.org/I4210164724","display_name":"Instituto de Investigaci\u00f3n Biom\u00e9dica de M\u00e1laga","ror":"https://ror.org/05n3asa33","country_code":"ES","type":"facility","lineage":["https://openalex.org/I4210164724"]},{"id":"https://openalex.org/I82767444","display_name":"Universidad de M\u00e1laga","ror":"https://ror.org/036b2ww28","country_code":"ES","type":"education","lineage":["https://openalex.org/I82767444"]},{"id":"https://openalex.org/I97750245","display_name":"Software (Spain)","ror":"https://ror.org/02ethns06","country_code":"ES","type":"company","lineage":["https://openalex.org/I4210087817","https://openalex.org/I97750245"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Jos\u00e9 David, Fern\u00e1ndez-Rodr\u00edguez","raw_affiliation_strings":["ITIS Software, Universidad de M\u00e1laga, C/Arquitecto Francisco Pe\u00f1alosa 18, 29010 M\u00e1laga, Spain","Biomedic Research Institute of M\u00e1laga, IBIMA Plataforma BIONAND, C/Doctor Miguel D\u00edaz Recio, 28, 29010  M\u00e1laga, Spain"],"raw_orcid":"https://orcid.org/0000-0003-3702-2230","affiliations":[{"raw_affiliation_string":"ITIS Software, Universidad de M\u00e1laga, C/Arquitecto Francisco Pe\u00f1alosa 18, 29010 M\u00e1laga, Spain","institution_ids":["https://openalex.org/I82767444","https://openalex.org/I97750245"]},{"raw_affiliation_string":"Biomedic Research Institute of M\u00e1laga, IBIMA Plataforma BIONAND, C/Doctor Miguel D\u00edaz Recio, 28, 29010  M\u00e1laga, Spain","institution_ids":["https://openalex.org/I4210164724"]}]},{"author_position":"last","author":{"id":null,"display_name":"Ezequiel, L\u00f3pez-Rubio","orcid":"https://orcid.org/0000-0001-8231-5687"},"institutions":[{"id":"https://openalex.org/I4210164724","display_name":"Instituto de Investigaci\u00f3n Biom\u00e9dica de M\u00e1laga","ror":"https://ror.org/05n3asa33","country_code":"ES","type":"facility","lineage":["https://openalex.org/I4210164724"]},{"id":"https://openalex.org/I82767444","display_name":"Universidad de M\u00e1laga","ror":"https://ror.org/036b2ww28","country_code":"ES","type":"education","lineage":["https://openalex.org/I82767444"]},{"id":"https://openalex.org/I97750245","display_name":"Software (Spain)","ror":"https://ror.org/02ethns06","country_code":"ES","type":"company","lineage":["https://openalex.org/I4210087817","https://openalex.org/I97750245"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Ezequiel, L\u00f3pez-Rubio","raw_affiliation_strings":["ITIS Software, Universidad de M\u00e1laga, C/Arquitecto Francisco Pe\u00f1alosa 18, 29010 M\u00e1laga, Spain","Biomedic Research Institute of M\u00e1laga, IBIMA Plataforma BIONAND, C/Doctor Miguel D\u00edaz Recio, 28, 29010  M\u00e1laga, Spain"],"raw_orcid":"https://orcid.org/0000-0001-8231-5687","affiliations":[{"raw_affiliation_string":"ITIS Software, Universidad de M\u00e1laga, C/Arquitecto Francisco Pe\u00f1alosa 18, 29010 M\u00e1laga, Spain","institution_ids":["https://openalex.org/I82767444","https://openalex.org/I97750245"]},{"raw_affiliation_string":"Biomedic Research Institute of M\u00e1laga, IBIMA Plataforma BIONAND, C/Doctor Miguel D\u00edaz Recio, 28, 29010  M\u00e1laga, Spain","institution_ids":["https://openalex.org/I4210164724"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":true,"primary_topic":null,"topics":[],"keywords":[{"id":"https://openalex.org/keywords/string","display_name":"String (physics)","score":0.6984000205993652},{"id":"https://openalex.org/keywords/scripting-language","display_name":"Scripting language","score":0.6723999977111816},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.6327999830245972},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.5583000183105469},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.508400022983551},{"id":"https://openalex.org/keywords/source-code","display_name":"Source code","score":0.5072000026702881},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.4593000113964081}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7541000247001648},{"id":"https://openalex.org/C157486923","wikidata":"https://www.wikidata.org/wiki/Q1376436","display_name":"String (physics)","level":2,"score":0.6984000205993652},{"id":"https://openalex.org/C61423126","wikidata":"https://www.wikidata.org/wiki/Q187432","display_name":"Scripting language","level":2,"score":0.6723999977111816},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.6327999830245972},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.5914000272750854},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.5583000183105469},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.5327000021934509},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.508400022983551},{"id":"https://openalex.org/C43126263","wikidata":"https://www.wikidata.org/wiki/Q128751","display_name":"Source code","level":2,"score":0.5072000026702881},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.4593000113964081},{"id":"https://openalex.org/C2776760102","wikidata":"https://www.wikidata.org/wiki/Q5139990","display_name":"Code (set theory)","level":3,"score":0.4302000105381012},{"id":"https://openalex.org/C2778112365","wikidata":"https://www.wikidata.org/wiki/Q3511065","display_name":"Sequence (biology)","level":2,"score":0.4171999990940094},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4171000123023987},{"id":"https://openalex.org/C204321447","wikidata":"https://www.wikidata.org/wiki/Q30642","display_name":"Natural language processing","level":1,"score":0.33730000257492065},{"id":"https://openalex.org/C143271835","wikidata":"https://www.wikidata.org/wiki/Q254515","display_name":"Similitude","level":2,"score":0.32749998569488525},{"id":"https://openalex.org/C2779760435","wikidata":"https://www.wikidata.org/wiki/Q5396169","display_name":"Minor (academic)","level":2,"score":0.3093999922275543},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3025999963283539},{"id":"https://openalex.org/C161301231","wikidata":"https://www.wikidata.org/wiki/Q3478658","display_name":"Knowledge representation and reasoning","level":2,"score":0.2939999997615814},{"id":"https://openalex.org/C125411270","wikidata":"https://www.wikidata.org/wiki/Q18653","display_name":"Encoding (memory)","level":2,"score":0.29179999232292175},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.2854999899864197},{"id":"https://openalex.org/C150807984","wikidata":"https://www.wikidata.org/wiki/Q1992074","display_name":"Bit array","level":3,"score":0.2660999894142151},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.26170000433921814}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.5281/zenodo.14997207","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.14997207","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"Software"}],"best_oa_location":{"id":"doi:10.5281/zenodo.14997207","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.14997207","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Software"},"sustainable_development_goals":[{"score":0.4310281574726105,"id":"https://metadata.un.org/sdg/4","display_name":"Quality Education"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":[],"abstract_inverted_index":{"This":[0,77,125],"repository":[1],"contains":[2],"the":[3,10,56,101,106,131,139,146],"source":[4],"code":[5],"and":[6,68],"scripts":[7],"employed":[8],"in":[9,36,47,55,73],"study":[11],"that":[12,32],"introduce":[13],"a":[14,24,28,34,41,63],"novel":[15],"approach":[16,79],"to":[17,52],"chemical":[18,70,93],"nomenclature.":[19],"The":[20],"submitted":[21],"article":[22],"presents":[23],"method":[25],"based":[26],"on":[27],"reduced":[29],"instruction":[30],"set":[31,99],"defines":[33],"language":[35],"which":[37],"every":[38],"string":[39,75],"represents":[40],"valid":[42],"molecule.":[43],"Notably,":[44],"minor":[45],"alterations":[46],"these":[48],"strings":[49],"typically":[50],"correspond":[51],"small":[53],"modifications":[54],"corresponding":[57],"molecular":[58],"structures.":[59],"Computational":[60],"experiments":[61],"demonstrate":[62],"strong":[64],"correlation":[65],"between":[66],"distances":[67],"standard":[69],"similarity":[71],"measures":[72],"this":[74],"space.":[76],"innovative":[78],"facilitates":[80],"integration":[81],"with":[82],"state-of-the-art":[83],"computational":[84],"intelligence":[85],"systems,":[86],"including":[87],"deep":[88],"learning":[89],"models,":[90],"for":[91,130,141],"advanced":[92],"information":[94],"processing.":[95],"Installation":[96],"Instructions:":[97],"To":[98],"up":[100],"required":[102],"environment,":[103],"please":[104],"execute":[105],"following":[107],"commands:":[108],"conda":[109,112],"install":[110,113,119],"python=3.11":[111],"pip":[114,118],"numpy":[115],"networkx":[116],"python-pptx":[117],"rdkit":[120],"mkdir":[121],"sequence":[122],"Usage":[123],"Restriction:":[124],"software":[126,140],"is":[127,148],"provided":[128],"solely":[129],"purpose":[132],"of":[133,138],"manuscript":[134,147],"review.":[135],"Any":[136],"use":[137],"purposes":[142],"other":[143],"than":[144],"reviewing":[145],"strictly":[149],"prohibited.":[150]},"counts_by_year":[],"updated_date":"2026-07-01T06:00:48.157686","created_date":"2025-10-10T00:00:00"}