Using protochirons for three-dimensional coding of certain chemical structures.

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For three-dimensional coding (including enantiomerism) of staggered paths and circuits on the diamond lattice, or paths/circuits with angles 90° or 180° on the cubic lattice, use is made of the previously defined paths-3 (paths of length three bonds defining two intersecting planes). The two cases mentioned above are examined and exemplified. In the diamond lattice there are three kinds of diamond-paths-3: one is achiral (Z) and two are chiral and enantiomeric (R and S). In the cubic lattice there are six kinds of orthopaths-3, of which only two are chiral and enantiomeric (R and S) and four are achiral (I, L, U, and Z). The chiral paths-3 are the previously defined protochirons in the respective lattice. Coding ascribes to each bond the letter that would characterize it if it were the central bond of an isolated path-3. To obtain a unique code out of several equally correct ones it is proposed to use the convention of inverse alphabetic priority in the above system of letters.

Translated title of the contributionVerwendung von Protochirons für dreidimensionale Codierung bestimmter chemischer Strukturen.
Original languageEnglish
JournalJournal of Chemical Information and Computer Science
Volume41
Issue number5
Pages (from-to)1145-1149
Number of pages5
ISSN0095-2338
DOIs
Publication statusPublished - 21.08.2001
Externally publishedYes

DOI

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