mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-05 22:04:27 +08:00
13 lines
485 B
Plaintext
13 lines
485 B
Plaintext
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.
|
|
|
|
|