{"?xml":{"@version":"1.0"},"edm:RDF":{"@xmlns:dc":"http://purl.org/dc/elements/1.1/","@xmlns:edm":"http://www.europeana.eu/schemas/edm/","@xmlns:wgs84_pos":"http://www.w3.org/2003/01/geo/wgs84_pos","@xmlns:foaf":"http://xmlns.com/foaf/0.1/","@xmlns:rdaGr2":"http://rdvocab.info/ElementsGr2","@xmlns:oai":"http://www.openarchives.org/OAI/2.0/","@xmlns:owl":"http://www.w3.org/2002/07/owl#","@xmlns:rdf":"http://www.w3.org/1999/02/22-rdf-syntax-ns#","@xmlns:ore":"http://www.openarchives.org/ore/terms/","@xmlns:skos":"http://www.w3.org/2004/02/skos/core#","@xmlns:dcterms":"http://purl.org/dc/terms/","edm:WebResource":[{"@rdf:about":"http://www.dlib.si/stream/URN:NBN:SI:doc-YYWA0LRV/58ca6288-0af7-4591-a549-413f662236dc/HTML","dcterms:extent":"16 KB"},{"@rdf:about":"http://www.dlib.si/stream/URN:NBN:SI:doc-YYWA0LRV/aca81603-21cc-4cb7-bfcb-637d46543cc0/PDF","dcterms:extent":"175 KB"},{"@rdf:about":"http://www.dlib.si/stream/URN:NBN:SI:doc-YYWA0LRV/71fb564b-e5b3-4999-bbf9-41d8d69e2715/TEXT","dcterms:extent":"16 KB"}],"edm:TimeSpan":{"@rdf:about":"1998-2025","edm:begin":{"@xml:lang":"en","#text":"1998"},"edm:end":{"@xml:lang":"en","#text":"2025"}},"edm:ProvidedCHO":{"@rdf:about":"URN:NBN:SI:doc-YYWA0LRV","dcterms:isPartOf":[{"@rdf:resource":"https://www.dlib.si/details/URN:NBN:SI:spr-KC6O72BG"},{"@xml:lang":"sl","#text":"Acta chimica slovenica"}],"dcterms:issued":"2001","dc:creator":["Koller, Jože","Podlipnik, Črtomir"],"dc:format":[{"@xml:lang":"sl","#text":"številka:3"},{"@xml:lang":"sl","#text":"letnik:48"},{"@xml:lang":"sl","#text":"7 strani"},{"@xml:lang":"sl","#text":"str. 325-331"}],"dc:identifier":["ISSN:1318-0207","COBISSID:23760901","URN:URN:NBN:SI:doc-YYWA0LRV"],"dc:language":"en","dc:publisher":{"@xml:lang":"sl","#text":"Slovensko kemijsko društvo"},"dc:subject":[{"@xml:lang":"sl","#text":"Gaussova aproksimacija"},{"@xml:lang":"sl","#text":"Gaussova funkcija"},{"@xml:lang":"sl","#text":"Goodova metoda"},{"@xml:lang":"sl","#text":"molekule"},{"@xml:lang":"sl","#text":"numerične metode"},{"@xml:lang":"sl","#text":"oblika"},{"@xml:lang":"sl","#text":"podobnost"}],"dcterms:temporal":{"@rdf:resource":"1998-2025"},"dc:title":{"@xml:lang":"sl","#text":"Fast evaluation of molecular 3D shape similarity|"},"dc:description":[{"@xml:lang":"sl","#text":"In this study the different metods for analytical evaluation of molecular shape similarity are compared. In the first approach, the ghree Gaussian function approximation was used for description of atom centered electronic density (Good). In the second method the concept of a hard-sphere volume was replaced by a soft Gaussian representation (GP). The obtained results were compared with those produced by the single point numerical (grid) shape similarity calculations. It is also observed that the values for similarity indices of Good method are significantly higher than those obtained with single point numerical grid calculation"},{"@xml:lang":"sl","#text":"V študiji smo primerjali različne metode za hiter analitični izračun molekulske podobnosti na osnovi njihove oblike. Pri prvem pristopu smo za opis oblike molekule uporabili linearno kombinacijo treh Gaussovih funkcij. Pri drugem pristopu pa smo volumne atomov v molekuli namesto z modelom toge krogle opisali z Gaussovo funkcijo (GP). Dobljene rezultate smo primerjali s tistimi dobljenimi s pomočjo numerične mrežne metode. Iz naše študije je razvidno, da imajo indeksi podobnosti, dobljeni s pomočjo GP aproksimacij, zelo podobne vrednosti kot jih da numerična mrežna metoda. Prav tako je ugotovljeno, da imajo indeksi podobnosti, dobljeni s pomočjo Goodove metode, precej višje vrednosti kot tisti, dobljeni kot rezultat numeričnega mrežnega izračuna"}],"edm:type":"TEXT","dc:type":[{"@xml:lang":"sl","#text":"znanstveno časopisje"},{"@xml:lang":"en","#text":"journals"},{"@rdf:resource":"http://www.wikidata.org/entity/Q361785"}]},"ore:Aggregation":{"@rdf:about":"http://www.dlib.si/?URN=URN:NBN:SI:doc-YYWA0LRV","edm:aggregatedCHO":{"@rdf:resource":"URN:NBN:SI:doc-YYWA0LRV"},"edm:isShownBy":{"@rdf:resource":"http://www.dlib.si/stream/URN:NBN:SI:doc-YYWA0LRV/aca81603-21cc-4cb7-bfcb-637d46543cc0/PDF"},"edm:rights":{"@rdf:resource":"http://creativecommons.org/licenses/by/4.0/"},"edm:provider":"Slovenian National E-content Aggregator","edm:intermediateProvider":{"@xml:lang":"en","#text":"National and University Library of Slovenia"},"edm:dataProvider":{"@xml:lang":"sl","#text":"Slovensko kemijsko društvo"},"edm:object":{"@rdf:resource":"http://www.dlib.si/streamdb/URN:NBN:SI:doc-YYWA0LRV/maxi/edm"},"edm:isShownAt":{"@rdf:resource":"http://www.dlib.si/details/URN:NBN:SI:doc-YYWA0LRV"}}}}