{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,18]],"date-time":"2026-03-18T12:30:52Z","timestamp":1773837052308,"version":"3.50.1"},"reference-count":36,"publisher":"American Chemical Society (ACS)","issue":"5","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Comput. Sci."],"published-print":{"date-parts":[[1999,9,27]]},"DOI":"10.1021\/ci990021g","type":"journal-article","created":{"date-parts":[[2002,7,26]],"date-time":"2002-07-26T05:38:39Z","timestamp":1027661919000},"page":"803-818","source":"Crossref","is-referenced-by-count":14,"title":["Alkane Isomer Combinatorics:\u2009 Stereostructure Enumeration and Graph-Invariant and Molecular\u2212Property Distributions"],"prefix":"10.1021","volume":"39","author":[{"given":"L.","family":"Bytautas","sequence":"first","affiliation":[{"name":"Texas A&M University at Galveston, Galveston, Texas 77553-1675, and Institute of Theoretical Physics & Astronomy, Gostauto 12, 2600 Vilnius, Lithuania"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"D. J.","family":"Klein","sequence":"additional","affiliation":[{"name":"Texas A&M University at Galveston, Galveston, Texas 77553-1675, and Institute of Theoretical Physics & Astronomy, Gostauto 12, 2600 Vilnius, Lithuania"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[1999,8,24]]},"reference":[{"key":"ci990021gb00001\/ci990021gb00001_1","volume-title":"Contemporary Theory of Chemical Isomerism","author":"Slanina Z.","year":"1986"},{"key":"ci990021gb00002\/ci990021gb00002_1","doi-asserted-by":"crossref","first-page":"444","DOI":"10.1080\/14786447408641058","volume":"47","author":"Cayley A","year":"1874","journal-title":"Philos. Mag."},{"key":"ci990021gb00003\/ci990021gb00003_1","first-page":"1547","volume":"8","author":"Schiff H","year":"1876","journal-title":"Ber. Deutsch. Chem. Ges."},{"key":"ci990021gb00004\/ci990021gb00004_1","doi-asserted-by":"crossref","first-page":"3046","DOI":"10.1021\/ja01359a028","volume":"53","author":"Henze H. R.","year":"1931","journal-title":"J. Am. Chem. Soc."},{"key":"ci990021gb00005\/ci990021gb00005_1","doi-asserted-by":"crossref","first-page":"254","DOI":"10.1007\/BF02546665","volume":"68","author":"P\u00f3lya G","year":"1937","journal-title":"Acta Math."},{"key":"ci990021gb00006\/ci990021gb00006_1","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4612-4664-0","volume-title":"Combinatorial Enumeration of Groups, Graphs, and Chemical Compounds","author":"P\u00f3lya G.","year":"1987"},{"key":"ci990021gb00007\/ci990021gb00007_1","doi-asserted-by":"crossref","first-page":"128","DOI":"10.1073\/pnas.42.3.128","volume":"42","author":"Ford G. W.","year":"1956","journal-title":"Proc. Natl. Acad. Sci. U.S.A."},{"key":"ci990021gb00008\/ci990021gb00008_1","doi-asserted-by":"crossref","first-page":"361","DOI":"10.1016\/0040-4020(76)80049-X","volume":"32","author":"Robinson R. W.","year":"1976","journal-title":"Tetrahedron"},{"key":"ci990021gb00009\/ci990021gb00009_1","first-page":"61","volume-title":"Chemical Applications of Graph Theory","author":"Read R. C.","year":"1976"},{"key":"ci990021gb00010\/ci990021gb00010_1","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1021\/ed066p278","volume":"66","author":"Davies R. E.","year":"1989","journal-title":"J. Chem. Educ."},{"key":"ci990021gb00011\/ci990021gb00011_1","volume-title":"Computer Generation of Certain Classes of Molecules","author":"Knop J. V.","year":"1985"},{"key":"ci990021gb00012\/ci990021gb00012_1","doi-asserted-by":"crossref","unstructured":"Harary, F.; Palmer, E.Graphical Enumeration; Academic Press:\u2009 New York, 1973.","DOI":"10.1016\/B978-0-12-324245-7.50005-8"},{"key":"ci990021gb00013\/ci990021gb00013_1","first-page":"300","volume":"19","author":"Ruch E.","year":"1970","journal-title":"Theor. Chim. Acta"},{"key":"ci990021gb00014\/ci990021gb00014_1","doi-asserted-by":"crossref","first-page":"4578","DOI":"10.1021\/ja00849a020","volume":"97","author":"Nourse J. G.","year":"1975","journal-title":"J. Am. Chem. Soc."},{"key":"ci990021gb00015\/ci990021gb00015_1","doi-asserted-by":"crossref","first-page":"398","DOI":"10.1137\/0128033","volume":"28","author":"Gordon M.","year":"1975","journal-title":"SIAM J. Appl. Math."},{"key":"ci990021gb00016\/ci990021gb00016_1","unstructured":"Klein, D. J.; Seitz, W. A. Graphs, Polymer Models, Excluded Volume, and Chemical Reality. InChemical Applications of Topology and GraphTheory; King, R. B., Ed.; Elsevier:\u2009 Amsterdam, 1983; pp 430\u2212445."},{"key":"ci990021gb00017\/ci990021gb00017_1","first-page":"43","volume-title":"I. In The Theory and Applications of Graphs","author":"Bailey C.","year":"1981"},{"key":"ci990021gb00018\/ci990021gb00018_1","doi-asserted-by":"crossref","first-page":"1078","DOI":"10.1021\/ci980095c","volume":"38","author":"Bytautas L.","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci990021gb00019\/ci990021gb00019_1","volume-title":"S. J.","year":"1993"},{"key":"ci990021gb00020\/ci990021gb00020_1","first-page":"913","volume":"35","author":"Yeh C.-Y","year":"1995","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci990021gb00021\/ci990021gb00021_1","unstructured":"Dreiding, A. S.; Wirth, K. The Multiplex\u2212A Classification of Finite Ordered Point Sets in Oriented d-Dimensional Spaces.MatCh1980,8, 341\u2212352. Dress, A. Chirotopes and oriented matroids:\u2009 Discrete structures, algebraic methods and applications.Bayreuth. Math. Schrift.1986,21, 14\u221268. Tratch, S. S.; Zefirov, N. S. Combinatorial Models and Algorithms in Chemistry. Ladder of Combinatorial Objects and Its Application to Formalization of Structural Problems in Organic Chemistry. InPrinciplesof Symmetry andSystemology in Chemistry; Stepanov, F. N., Ed.; Moscow State University Press:\u2009 Moscow, 1987; pp 54\u221286. Zlatina, L. A.; Elyashberg, M. E. Generation of stereoisomers and their spatial models corresponding to the given molecular structure.MatCh1992,27, 191\u2212207. Tratch, S. S.; Zefirov, N. S. Algebraic Chirality Criteria and Their Applications to Chirality Classification in Rigid Molecular Systems.J.Chem. Inf. Comput. Sci.1996,36, 448\u2212464."},{"key":"ci990021gb00022\/ci990021gb00022_1","first-page":"6603","volume":"53","author":"Klein D. J.","year":"1982","journal-title":"J. Appl. Phys."},{"key":"ci990021gb00023\/ci990021gb00023_1","doi-asserted-by":"crossref","DOI":"10.1002\/bip.1969.360080514","volume-title":"Statistical Mechanics of Chain Molecules","author":"Flory P. J.","year":"1969"},{"key":"ci990021gb00024\/ci990021gb00024_1","first-page":"702","volume":"35","author":"Smolenskii E. A.","year":"1964","journal-title":"Russ. J. Phys. Chem."},{"key":"ci990021gb00025\/ci990021gb00025_1","doi-asserted-by":"crossref","first-page":"57","DOI":"10.1021\/ci00005a009","volume":"32","author":"Schmalz T. G.","year":"1992","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci990021gb00026\/ci990021gb00026_1","unstructured":"Tatevskii, V. M.; Benderskii, V. A.; Yarovoi, S. S.Rules & Methods forCalculating thePhysico-Chemical Properties of Paraffinic Hydrocarbons(English Translation); Pergamon Press:\u2009 Oxford, U.K., 1961."},{"key":"ci990021gb00027\/ci990021gb00027_1","volume-title":"Estimation of Heats of Formation of Organic Compounds by Additivity Methods. Chem. Rev","author":"Benson S. W.","year":"1993"},{"key":"ci990021gb00028\/ci990021gb00028_1","first-page":"1854","volume":"1833","author":"Vogel A. I","year":"1948","journal-title":"J. Chem. Soc."},{"key":"ci990021gb00029\/ci990021gb00029_1","volume-title":"K. H. The Simplex Method","author":"See","year":"1987"},{"key":"ci990021gb00030\/ci990021gb00030_1","first-page":"5189","volume":"75","author":"Klein D. J","year":"1981","journal-title":"J. Chem. Phys."},{"key":"ci990021gb00031\/ci990021gb00031_1","volume-title":"The Aromatic Sextet","author":"Clar E.","year":"1972"},{"key":"ci990021gb00032\/ci990021gb00032_1","doi-asserted-by":"crossref","first-page":"387","DOI":"10.1007\/s002140050455","volume":"101","author":"Bytautas L.","year":"1999","journal-title":"Theor. Chem. Acc."},{"key":"ci990021gb00033\/ci990021gb00033_1","author":"Bytautas L.","journal-title":"J. Croat. Chem. Acta, accepted for publication."},{"key":"ci990021gb00034\/ci990021gb00034_1","first-page":"175","volume":"102","author":"Tomalia D. A.","year":"1990","journal-title":"Angew. Chem., Intl. Ed. Engl."},{"key":"ci990021gb00035\/ci990021gb00035_1","volume-title":"Combinatorial Chemistry","author":"Czarnik A. W.","year":"1997"},{"key":"ci990021gb00036\/ci990021gb00036_1","first-page":"3223","volume":"64","author":"Fujita S","year":"1991","journal-title":"Bull. Chem. Soc. Jpn."}],"container-title":["Journal of Chemical Information and Computer Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci990021g","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,23]],"date-time":"2023-03-23T23:01:24Z","timestamp":1679612484000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci990021g"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1999,8,24]]},"references-count":36,"journal-issue":{"issue":"5","published-print":{"date-parts":[[1999,9,27]]}},"alternative-id":["10.1021\/ci990021g"],"URL":"https:\/\/doi.org\/10.1021\/ci990021g","relation":{},"ISSN":["0095-2338","1520-5142"],"issn-type":[{"value":"0095-2338","type":"print"},{"value":"1520-5142","type":"electronic"}],"subject":[],"published":{"date-parts":[[1999,8,24]]}}}