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TAUTOMERS

Tautomer preferences depend on the local pH value, a molecule or functional group is surrounded by. Enlisting meaningful tautomers is an unsolved problem so far.

Here’s a little experiment to try and get the 15 guanine tautomers out of RDKIT, not sure if it works for anythink else.

Please visit the tautomers github project.


usage:

python make_and_throw.py -h

The script is was tested on the 5th of February 2018 using:

python 3.6.0.final.0
installed by conda 4.3.27
rdkit 2017.03.2
pycharm community edition 2017.3.3