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Quanformer

Travis Build Status Documentation Status Language grade: Python codecov

Quanformer is a Python-based pipeline for generating conformers, preparing quantum mechanical (QM) calculations, and processing QM results for a set of molecules and their conformers.

Getting started

  • Read through DETAILS.md. Eventually this will be transfered over to the documentation website for Quanformer.

  • Install Quanformer as a Python module. Find the installation instructions here.

  • A basic example of how to use quanformer is shown here.

  • NOTE: The statistical analysis in survey_confs.py is purely exploratory and we do not make any claims as to its accuracy or rigor.

Developer notes

See big picture to-do items in the issue tracker. The most immediate things are to transfer all information/details then to import the important tools/utility functions.

Copyright

Copyright (c) 2020, Victoria T. Lim
This Github repository has an old location here.

Acknowledgments

This repository was based on the Computational Molecular Science Python Cookiecutter version 1.0.

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quanformer: quantum mechanical analysis of molecular conformers

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