VET: a tool for reaction plausibility checking.
Production of chemical reaction databases is a multistep process, with the possibility of errors at each of these steps. VET is a tool developed to trap errors in the chemical reactions identified as a part of this process. VET has been designed to minimize the acceptance of incorrect reactions, while still supporting various common practices in reaction depiction, including unbalanced reactions, suppressed components, and reactions with alternative products. We discuss the assumptions made in its construction, a general overview of its structure, and some performance characteristics.
Elsevier MDL, 2440 Camino Ramon, Suite 300, San Ramon, California 94583, USA. J.Durant@mdl.com
Joseph L
JL
Durant
Burton A
BA
Leland
James G
JG
Nourse