Integration of Chemical Structures with Information in Support of Business Needs

Shlevin, Harold; Graham, Marc M; Pennington, David F; Wartburg, W. von

doi:10.1007/978-3-642-73975-0_9

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“…All molecules are encoded by using each atom in turn as the starting atom; thus, for a molecule of N atoms there are N connection tables. The codes are so compact that for an average molecule of 20 atoms they require only 15 bytes. These codes are sorted, stored, and indexed in a file.…”

Section: Htss'8 the Hierarchical Tree Substructure Searchmentioning

confidence: 99%

“…J. Comput. (15) The Cayley-Hamilton theorem in this connection states that if two entries are not differentiated in all matrices up to the nth power, then they will not be differentiated in higher matrices either. 1980 walk is a pathway with repetition: The entry 6 in element 1,2 in C ' in our example cuneane means there are six different walks of length 3 bonds from atom I to atom 2, namely, 1-2-1-2, 1-4-1-2, 1-7-1-2, (14) As a rule of thumb, all classes of atoms are found at this stage.…”

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Substructure search systems. 1. Performance comparison of the MACCS, DARC, HTSS, CAS Registry MVSSS, and S4 substructure search systems

Hicks¹,

Jochum²

1990

J. Chem. Inf. Comput. Sci.

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Note Added In Proof. Another method for symmetry perception (atoms only) came to our knowledge recently: Davis, M. I.; Ellzey, M. L., Jr. J . Comput. Chem. 1983, 4, 267.ACKNOWLEDGMENT We thank Prof. M. Randie for information on endospectral graphs and on the Cayley-Hamilton theorem and Dr. A. Bomelburg (IBM Deutschland) for a useful programming hint. REFERENCES AND NOTES ( I ) Riicker, G.; Rucker, Ch. Chimia, in press. (2) Shelley, C. A.; Munk, M. E. (7) Balaban, A. T.; Mekenyan, 0.; Bonchev, D. J . Comput. Chem. 1985, 6, 538, and references cited therein. (8) Bersohn, M. Comput. Chem. 1987, 11, 67. (9) Ihlenfeldt, W. D.; Gasteiger, J. In Software-Entwicklung in der Chernie 2; Gasteiger, J.; Ed.; Springer-Verlag: Berlin, 1988; pp 13-33. (IO) Gray, N. A. B. Computer-assisted structure elucidation; Wiley: New York, 1986; Chapter 9.( I I ) For the kind of symmetry discussed in this paper (which is clearly not the usual geometric symmetry in three-dimensional space) the terms "constitutional symmetry" and 'topological symmetry" have both been used in the literature2-s since the information contained in the constitution (not configuration or conformation) is considered exclusively; Le., geometric properties like bond lengths and angles or cis/trans relationships are disregarded. However, the term topological symmetry may be misunderstood since topological isomers [as defined earlier, e.g., a simple macrocycle and its knotted isomer (Frisch, H. L.; Wasserman, E. J . Am. Chem. SOC. 1961.83, 3789) or the pair 28/29 in Figure 31 are indistinguishable in terms of the symmetry under discussion here

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Section: Htss'8 the Hierarchical Tree Substructure Searchmentioning

confidence: 99%

mentioning

confidence: 99%