Molecules in silico: A graph description of chemical reactions
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Authors
A general mathematical description, mostly in terms of graph theory, is given for reactions of organic chemistry. The corresponding computer program generates all products that can result from a given set of starting materials interacting according to a given set of reaction schemes. Example reactions from combinatorial chemistry, synthetic organic chemistry, and mass spectroscopic structure elucidation are considered in detail.
| Translated title of the contribution | Moleküle in silico: Beschreibung chemischer Reaktionen als Graphen |
|---|---|
| Original language | English |
| Journal | Journal of Chemical Information and Modeling |
| Volume | 47 |
| Issue number | 3 |
| Pages (from-to) | 805-817 |
| Number of pages | 13 |
| DOIs | |
| Publication status | Published - 29.05.2007 |
| Externally published | Yes |
- Chemistry