autodE is a Python module designed for the automated calculation of reaction profiles from just SMILES strings of reactant(s) and product(s).
The Python dependencies are listed in requirements.txt are 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
Once the requirements are satisfied to install autodE
python setup.py install
see the installation guide for more detailed instructions.
Broadly, autodE is invoked by first setting appropriate parameters in config.py, or specifying at runtime using Config. 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(). For example, the 1,2 hydrogen shift in a propyl radical
from autode import *
Config.n_cores = 8
r = Reactant(name='reactant', smiles='CC[C]([H])[H]')
p = Product(name='product', smiles='C[C]([H])C')
reaction = Reaction(r, p, name='1-2_shift')
reaction.calculate_reaction_profile()See examples/ for more examples and duartegroup.github.io/autodE/ for additional documentation.
Pull requests are very welcome but must pass all the unit tests prior to being merged. Please write code and tests! Bugs and feature requests should be raised on the issue page.