NegativData2021

Installation

Linux

pip install ./Tool_EasyChemML
cd Tool_EasyChemML
pip install ./rxnfp

Windows

#install RDkit with conda
conda install -c conda-forge rdkit

pip install ./Tool_EasyChemML
cd Tool_EasyChemML
pip install ./rxnfp

Using EasyChemML

#cd to settings.hjson and run
EasyChemML -w ./