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24f1737839
* remove all of the "from __future__" imports * remove the first batch of rdkit.six imports/uses * next step of rdkit.six removal * removing xrange, range, and some maps * next round of removals * next round of cleanups * fix inchi test * last bits of "from rdkit.six" are gone * and the last of the six stuff is gone * strange importlib problem
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.