Getting Started

The current setup assumes you are using Gaussian files. Future features may include options for all major file input types. Make a request to speed up the code for your favorite file type.

Installation

If you are unfamiliar with installation of programs using pip or conda, it is recommended that you familiarize yourself with these utilities first.

Dependencies:

1.Python 3
  See how to install [Python 3 here](https://realpython.com/installing-python/).
  Python 3.6.5 and 3.9.0 have been tested extensively.
2.[RDKit](https://pypi.org/project/rdkit-pypi/)
3.[Shutil](https://coderslegacy.com/python/libraries-in-python/python-shutil/)
4.[Ahocorasick](https://pypi.org/project/pyahocorasick/)
5.[Re](https://pypi.org/project/regex/)
6.itertools (Part of Python 3)
7.ast (Part of Python 3)
8.random (Part of Python 3)
9.[Numpy](https://numpy.org/install/)
10.[Obabel](https://open-babel.readthedocs.io/en/latest/UseTheLibrary/PythonInstall.html)

After installing all dependencies, download the ChemArchItect github directory. Read the Documentation and Program Structure for next steps.