File: README.txt

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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, DOI: 10.1021/acs.jcim.6b00564.

The approach requires RDKit (www.rdkit.org) to be installed and properly configured.