Structure Display

Hyde, Ernest; Thomson, Lucille

doi:10.1021/c160030a006

Cited by 10 publications

(5 citation statements)

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“…The result of applying the HOC and other algorithms described in the literature for ordering vertices i n molecular graphs is presented i n Figure 11 and Table I (3,4,5,6), (7,8,9,10) without free rotation around single bonds: (11, (21, (3), (41, (5), (6,7), (8,9) Point symmetry equivalence 7 L N U 9 5 3 5 Local symmetry: (5,8,9) Topo-chemical equivalence X 1 Figure 10. Comparison between tow-chemical and topological equivalence of vertices.…”

Section: Comparison Of the Hoc Algorithms With Other Algorithms Vertementioning

confidence: 99%

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Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). I. Algorithms for finding graph orbits and canonical numbering of atoms

Balaban¹,

Mekenyan²,

Bonchev³

1985

J Comput Chem

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An iterative algorithm is described for finding topological equivalence, ordering, and canonical numbering of vertexes (atoms) in molecular graphs. Like the Morgan algorithm, it is based on extended connectivities but: (i) the latter are used hierarchically, i.e., the discrimination in the next iteration is carried out only for the vertices having the same extended connectivities (ranks) at the previous iteration; (ii) at equal extended connectivities, additional discrimination is introduced by the ranks of adjacent vertices; (iii) there is no "best name" search; (iv) three levels of complexity of chemical structures are distinguished and handled by different procedures.Two schemes of application of HOC procedures are presented: one directed towards a fast canonical numbering for coding systems, and another one yielding levels of topological equivalence allowing a unique topological representation of the molecule with possible applications to similarity search, structure-activity correlations, etc.

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Section: Comparison Of the Hoc Algorithms With Other Algorithms Vertementioning

confidence: 99%

“…(2,3,7,8), and we would then need the HOC-3 procedure with four additional iterations for a canonical numbering. Application of the HOCCANON procedure for the indicated structure with two heteroatoms and one double bond.…”

mentioning

confidence: 99%

Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). I. Algorithms for finding graph orbits and canonical numbering of atoms

Balaban¹,

Mekenyan²,

Bonchev³

1985

J Comput Chem

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show abstract

“…The main input is the multidimensional schema on which the workload is to be generated. To provide this input we adopt the XML specification used by Mondrian for its metadata [9]. Example 1.…”

Section: Overviewmentioning

confidence: 99%

CubeLoad: A Parametric Generator of Realistic OLAP Workloads

Rizzi

Gallinucci

2014

Advanced Information Systems Engineering

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Abstract. Differently from OLTP workloads, OLAP workloads are hardly predictable due to their inherently extemporary nature. Besides, obtaining real OLAP workloads by monitoring the queries actually issued in companies and organizations is quite hard. On the other hand, hardware and software benchmarking in the industrial world, as well as comparative evaluation of novel approaches in the research community, both need reference databases and workloads. In this paper we present CubeLoad, a parametric generator of workloads in the form of OLAP sessions, based on a realistic profile-based model. After describing the main features of CubeLoad, we discuss the results of some tests that show how workloads with very different features can be generated.

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“…In 1967, Hyde et al showed that it was possible to convert between WLN and a connection table [49], thus opening the way to providing full substructure searching capabilities on WLN-based systems, something that had previously been difficult to achieve with a high degree of effectiveness [94]. Although we have chosen normally to ignore systems papers, the paper by Hyde et al is included here not just because of the relationship between linear notations and connection tables, but also because it (and two subsequent papers by this group [95,96]) described CROSSBOW, probably the first fully integrated in-house chemoinformatics system that allowed for compound registration, substructure searching and, importantly, structure display. This work set a standard that has driven the development of in-house systems ever since.…”

Section: Searching Databases Of 2d Moleculesmentioning

confidence: 99%

From chemical documentation to chemoinformatics: 50 years of chemical information science

Willett

2008

Journal of Information Science

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This paper summarises the historical development of the discipline that is now called 'chemoinformatics'. It shows how this has evolved, principally as a result of technological developments in chemistry and biology during the past decade, from long-established techniques for the modelling and searching of chemical molecules. A total of 30 papers, the earliest dating back to 1957, are briefly summarised to highlight some of the key publications and to show the development of the discipline.Keywords: Chemical documentation; Chemical structures; Chemoinformatics; Drug discovery; History; Informatics; Molecules; Pharmaceutical research IntroductionChemistry is, and has been for many years, one of the most information-rich academic disciplines. The very first journal devoted to chemistry was Chemisches Journal, which was published 1778-1784 and then, under the name of Chemische Annalen, till 1803 [1]. The growth in the chemical literature during the 19 th century led to a recognition of the need for comprehensive abstracting and indexing services for the chemical sciences. The principal such service is Chemical Abstracts Service (CAS), which was established in 1907 and which acts as the central repository for the world's published chemical (and, increasingly, life-sciences) information. The size of this repository is impressive: at the end of its first year of operations, the CAS database contained ca. 12K abstracts; by the end of 2006, this had grown to ca. 25M abstracts with ca. 1M being added each year. Most chemical publications will refer to one or more chemical substances. The structures of these substances form a vitally important part of the chemical literature, and one that distinguishes chemistry from many other disciplines. The CAS Registry System was started in 1965 to provide access to substance information, initially registering just small organic and inorganic molecules but now also registering biological sequences [2]. At the end of 1965 there 1 Correspondence to: Prof. Peter Willett, Department of Information Studies, University of Sheffield, 211 Portobello Street, Sheffield S1 4DP, UK; p.willett@sheffield.ac.uk. Journal of Information Science, XX (X) 2007, pp. 1-24 © CILIP, DOI: 10.1177/0165551506nnnnnn 1 Peter Willettwere ca. 222K substances in the System; by the end of 2006 this had grown to ca. 89M substances, of which ca. one-third were small molecules and the remainder biological sequences, with ca. 1.5M being added each year. There are also many additional molecular structures in public databases such as the Beilstein Database [3], and corporate files, in particular those of the major pharmaceutical, agrochemical and biotechnology companies.The presence of chemical structures requires very different computational techniques from those used for processing conventional textual information. These specialised techniques -now referred to by the name of chemoinformatics as discussed further below -have developed steadily over the fifty years that have passed since the founding of the I...

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Structure Display

Cited by 10 publications

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Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). I. Algorithms for finding graph orbits and canonical numbering of atoms

Unique description of chemical structures based on hierarchically ordered extended connectivities (HOC procedures). I. Algorithms for finding graph orbits and canonical numbering of atoms

CubeLoad: A Parametric Generator of Realistic OLAP Workloads

From chemical documentation to chemoinformatics: 50 years of chemical information science

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