Algorithms for unique and unambiguous coding and symmetry perception of molecular structure diagrams. 5. Unique coding by the method of orbit graphs

Uchino, Masahiro

doi:10.1021/ci00036a005

Cited by 7 publications

(2 citation statements)

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“…28 They have been adopted by most database systems and application systems for manipulating chemical structures. 29,30 Canonical numbering and naming by Morgan's algorithm 31 or others 27,[32][33][34][35][36][37][38][39][40][41][42] have been reported for creating unique and unambiguous representations on the basis of the topological methods.…”

Section: Introductionmentioning

confidence: 99%

“…Methods belonging to the second type have been called topological methods, which have mainly been based on the concept of connection tables − or equivalents . They have been adopted by most database systems and application systems for manipulating chemical structures. , Canonical numbering and naming by Morgan's algorithm or others ,− have been reported for creating unique and unambiguous representations on the basis of the topological methods.…”

Section: Introductionmentioning

confidence: 99%

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XyM Notation for Electronic Communication of Organic Chemical Structures

Fujita

Tanaka

1999

J. Chem. Inf. Comput. Sci.

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The XyM notation system is proposed as a linear notation for the electronic communication of structural formulas. Each XyM notation consists of a skeleton with such arguments as SUBSLIST, ATOMLIST, and BONDLIST. The arguments are designed to be capable of carrying out substitution derivation for placing large substituents, atom derivation for spiro fusion, and bond derivation for ring fusion. Additional arguments, SKBONDLIST and OMITLIST, are discussed for stereochemical and ring-opening information. The XyM notation system is implemented as a LaTeX2e application.

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