Computer perception of constitutional (topological) symmetry: TOPSYM, a fast algorithm for partitioning atoms and pairwise relations among atoms into equivalence classes.
Research output: Journal contributions › Journal articles › Research › peer-review
Authors
An algorithm for the perception of constitutional symmetry in molecules (graphs) is presented, which partitions not only atoms (vertices) but also all pairwise relations among skeleton atoms into equivalence classes. The method works without canonical numbering, essentially by raising the connectivity matrix of the arbitrarily numbered molecule (graph) to its second, third, etc. power and evaluating the entries in these higher order matrices.
Original language | English |
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Journal | Journal of Chemical Information and Computer Sciences |
Volume | 30 |
Issue number | 2 |
Pages (from-to) | 187-191 |
Number of pages | 5 |
ISSN | 0095-2338 |
DOIs | |
Publication status | Published - 01.05.1990 |
Externally published | Yes |
- Chemistry