Similarity of molecular descriptors: The equivalence of Zagreb indices and walk counts
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Authors
The similarity of 608 molecular descriptors (including topological and geometrical indices) is measured using correlation coefficients. The computations are based on a library of 10946 diverse compounds. As a result, the second Zagreb index M 2 and mwc (3), the molecular walk count of length 3, were found and proven to be affine dependent: mwc (3) = 2M 2.
| Translated title of the contribution | Ähnlichkeit von molekularen Deskriptoren: Die Äquivalenz von Zagreb-Indizes und Walk Counts |
|---|---|
| Original language | English |
| Journal | MATCH Communications in mathematical and in computer chemistry |
| Volume | 54 |
| Issue number | 1 |
| Pages (from-to) | 163-176 |
| Number of pages | 14 |
| ISSN | 0340-6253 |
| Publication status | Published - 2005 |
| Externally published | Yes |
- Chemistry
- Mathematics