virtual reaction

https://doi.org/10.1351/goldbook.11532

The computer encoding of a possible chemical reaction between two explicit or Markush structures or substructures, often with a mapping between the atoms in the starting material and those in the product.

See also: SMIRKS
Source:
PAC, 2016, 88, 239. (Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)) on page 259 [Terms] [Paper]
Citation: 'virtual reaction' in IUPAC Compendium of Chemical Terminology, 5th ed. International Union of Pure and Applied Chemistry; 2025. Online version 5.0.0, 2025. https://doi.org/10.1351/goldbook.11532 RIS BibTex EndNote
Div. VIITextXMLJSON