A pipeline written in Python that converts NWChem output files into InChI and SMILES strings by estimating bond orders with the help of JANPA, an open source natural population analysis program.
BLUES is the result of a collaborative capstone project between students at the University of Washington and staff scientists at the Pacific Northwest National Lab as a part of the DIRECT (Data Intensive Research Enabling Clean Technologies) Training Program at the University of Washington.
Documentation can be found here
- rdkit
- numpy
$ git clone https://github.com/quantum2classical/blues.git
$ cd blues
$ conda env create
$ source activate blues
$ python setup.py install