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DOI Build Status codecov License: MIT

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Introduction

autodE is a Python module designed for the automated calculation of reaction profiles from just SMILES strings of reactant(s) and product(s).


Dependencies

The Python dependencies are listed in requirements.txt best satisfied using a conda install (Miniconda or Anaconda) i.e.

conda config --append channels conda-forge
conda config --append channels omnia
conda install --file requirements.txt

Installation

Once the requirements are satisfied to install autodE as a module

python setup.py install

Usage

Broadly, autodE is invoked by first setting appropriate parameters in config.py, or specifying in a python script. Then, initialising Reactant and Product objects, generating a Reaction object from those and invoking a method e.g. locate_transtion_state() or calculate_reaction_profile().

See examples/ for example usage. Additional documentation is available at duartegroup.github.io/autodE/.

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automated reaction profile generation

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