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Chem."},{"key":"ref41\/cit41","volume-title":"Nauty User\u2019s Guide","author":"McKay B. D.","year":"2007"},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"Article 33","DOI":"10.1186\/1758-2946-3-33","volume":"3","author":"O\u2019Boyle N. M.","year":"2011","journal-title":"J. Cheminf."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"Article 5","DOI":"10.1186\/1752-153X-2-5","volume":"2","author":"O\u2019Boyle N.","year":"2008","journal-title":"Chem. Cent. J."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"198","DOI":"10.1137\/0713020","volume":"13","author":"Liu W.-H.","year":"1976","journal-title":"SIAM J. Num. Anal."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"203","DOI":"10.1016\/0956-0521(91)90021-V","volume":"2","author":"Sporzynski S.","year":"1991","journal-title":"Comput. Syst. 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