diff --git a/Contrib/RxnRoleAssignment/README.txt b/Contrib/RxnRoleAssignment/README.txt index ca27ffb2c..1541ddc0c 100644 --- a/Contrib/RxnRoleAssignment/README.txt +++ b/Contrib/RxnRoleAssignment/README.txt @@ -1,9 +1,11 @@ -This directory contains the scripts used to assign reaction roles to a given reaction. +This directory contains the scripts used to assign reaction roles (educt or reagent) +to a given reaction. The algorithm used in the scripts is described in the following publication: -Schneider, N.; Stiefl, N.; Landrum G.A. What's what: The (Nearly) Definitive Guide -to Reaction Role Assignment. Journal of Chemical Information and Modeling, 2016, submitted. +Schneider, N.; Stiefl, N.; Landrum G.A. +What's what: The (Nearly) Definitive Guide to Reaction Role Assignment. +Journal of Chemical Information and Modeling, 2016, DOI: 10.1021/acs.jcim.6b00564. The approach requires RDKit (www.rdkit.org) to be installed and properly configured.