rdkit

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Ric 880a8e5725 Reformat Python code for 2023.03 release (#6294 )

* run yapf

* run isort

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Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

2023-04-28 06:53:56 +02:00

__init__.py

Add reaction role assignment functionality to the RDKit Contrib

2016-09-19 13:56:07 +02:00

identifyReactants.py

Reformat Python code for 2023.03 release (#6294 )

2023-04-28 06:53:56 +02:00

README.txt

Update README.txt

2016-11-28 10:17:10 +01:00

utils.py

Reformat Python code for 2023.03 release (#6294 )

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README.txt

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.