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.
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.pyis purely exploratory and we do not make any claims as to its accuracy or rigor.
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 (c) 2020, Victoria T. Lim
This Github repository has an old location here.
This repository was based on the Computational Molecular Science Python Cookiecutter version 1.0.