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NadineSchneider
2016-11-28 10:17:10 +01:00
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Contrib/RxnRoleAssignment/README.txt
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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.