Method for producing high quality chemical structure diagrams

Details Method for producing high quality chemical structure diagrams Method for producing high quality chemical structure diagrams

1989-01-12

1991-04-16

Teska, Kevin J.

Boots, shoes, and leggings

364578, G06F 1546

Patent

active

050088319

ABSTRACT:
A computer operated method for transforming the appearance of a chemical structure entered into a computer wherein at least one alternate equivalent structure is generated within the computer (or by keyboard entry). A series of parameters applicable to chemical structures are established along with values for such parameters. Following that it is established which of such parameters are present in the first structure and the values thereof are summed to obtain a score. The parameters present in the alternate structures are then established and summed to establish a score for each. The scores are then compared and the highest score is selected and the structure corresponding to the highest score is outputted or printed.

REFERENCES:
patent: 4476462 (1984-10-01), Feldman
patent: 4593362 (1986-06-01), Bergeron et al.
patent: 4704692 (1987-11-01), Ladner
patent: 4747059 (1988-05-01), Hirayama et al.
patent: 4855931 (1989-08-01), Saunders
J. Chem. Inf. Comput. Sci. (1980) "Graphical Representation of Chemical Structures in Chemical Abstracts Service Publications", A. Goodson, pp. 212-217.
J. Chem. Inf. Compute Sci. (v23, No. 2) 1983, "Heuristic Approach for Displaying Chemical Structures", C. Shelley, pp. 61-65.
Raymond E. Carhart, "A Model-Based Approach to the Teletype Printing of Chemical Structures", JCICS, 1976, pp. 82-88.

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