Conversion of the IUPAC notation into a form for computer processing

Polton, Donald J.

doi:10.1016/0020-0271(69)90003-5

Cited by 5 publications

(1 citation statement)

References 3 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The early notation systems suffered from omission of the 1-locant, which had to be reinserted before efficient computer systems could be developed. 22 Locants of suffixes should be in one fixed place in a name, unless that place is already occupied by locants of other endings when the alternative must be clearly defined. The options of the beginning of the name, if it does not cause confusion, or immediately before the suffix, that are permitted in IUPAC nomenclature, add unnecessary uncertainty.…”

Section: Problems With Current Nomenclaturesmentioning

confidence: 99%

Systematic chemical nomenclatures in the computer age

Kirby¹,

Polton²

1993

J. Chem. Inf. Comput. Sci.

View full text Add to dashboard Cite

This paper draws upon experience in the development of computer software which generates and analyzes systematic organic chemical nomenclatures and highlights some general points where these nomenclatures cause difficulties in computer processing. It is suggested that the tackling of these points would, through consequent simplification, tightening, and improved consistency of the rules, help scientists and students in their use of nomenclature both by manual means and by computer. This might gradually lead to the development of a new systematic nomenclature, formally defined, which could co-exist for some time with current nomenclatures, supported by software to provide interconversion between it and them. INTRODUCTIONOnly quite recently has progress been made, other than for indexing purposes, in computer recognition and translation of general systematic organic chemical nomenclature^.'-^ That it has taken so long to be able to recognize and generate systematic nomenclatures and to interconvert them with structural representations results from the many problems encountered in analyzing and generating nomenclatures by computer. This has led us to consider whether it is time for nomenclature to respond to the needs of computer processing through simplification, consistency, and tightening of the rules. This would have the added benefit that scientists could more readily form, understand, and use systematic nomenclature both with and without computer systems.The principal use of chemical nomenclature is to give a compound a label that can be spoken, written, and used in printed indexes and from which the structure can be perceived by scientists. While trivial nomenclature has the benefit of conciseness, only systematic nomenclature, which to a certain extent gives pronunciation and semantics to a structure, is of use for unambiguously labeling a structure with a name that can safely be communicated worldwide. The compilation by Lees and Smitha of the papers presented at a symposium held in 198 1 to discuss the use and the problems of nomenclature, and to help overcome the confusion and misunderstandings that existed, remains a valuable record of many of the issues. Typical of these is that IUPAC systematic organic nomenclature' has some similarities to a natural language8 in that it has evolved. So it includes some commonly used trivial names, contains redundant information, allows a structure to have more than one name, and requires expertise in applying the rules to determine the name for a given structure.As mechanization was applied to chemical information, stricter linear representations, or notations, of structures were developed. Such notations represent structures in coded form using symbols which consist to a greater or lesser extent of the ordinary characters for the chemical elements accompanied by other alphanumeric and special characters. Examples include the Wiswesser line notation (WLN)9 and the Dyson-IUPAC notational0 These chemical notations were readily adapted to computer use: registration and s...

show abstract

Section: Problems With Current Nomenclaturesmentioning

confidence: 99%

Systematic chemical nomenclatures in the computer age

Kirby¹,

Polton²

1993

J. Chem. Inf. Comput. Sci.

View full text Add to dashboard Cite

show abstract

Guided Iterative Substructure Search (GI-SSS) - A New Trick for an Old Dog

Weskamp

2016

Mol. Inf.

View full text Add to dashboard Cite

Substructure search (SSS) is a fundamental technique supported by various chemical information systems. Many users apply it in an iterative manner: they modify their queries to shape the composition of the retrieved hit sets according to their needs. We propose and evaluate two heuristic extensions of SSS aimed at simplifying these iterative query modifications by collecting additional information during query processing and visualizing this information in an intuitive way. This gives the user a convenient feedback on how certain changes to the query would affect the retrieved hit set and reduces the number of trial-and-error cycles needed to generate an optimal search result. The proposed heuristics are simple, yet surprisingly effective and can be easily added to existing SSS implementations.

show abstract

A computer process for substructure searches on compound structures ciphered in the IUPAC notation

Polton

1972

Information Storage and Retrieval

View full text Add to dashboard Cite

Conversion of the IUPAC notation into a form for computer processing

Cited by 5 publications

References 3 publications

Systematic chemical nomenclatures in the computer age

Systematic chemical nomenclatures in the computer age

Guided Iterative Substructure Search (GI-SSS) - A New Trick for an Old Dog

A computer process for substructure searches on compound structures ciphered in the IUPAC notation

Contact Info

Product

Resources

About