Skip to content
quanformer: quantum mechanical analysis of molecular conformers
Python Jupyter Notebook Other
Branch: master
Clone or download
Fetching latest commit…
Cannot retrieve the latest commit at this time.
Permalink
Type Name Latest commit message Commit time
Failed to load latest commit information.
.github
devtools
docs
examples/main
quanformer
tools
.codecov.yml
.gitattributes
.gitignore
.lgtm.yml
.travis.yml
CODE_OF_CONDUCT.md
LICENSE
MANIFEST.in
README.md
appveyor.yml
oe_license.txt.enc
setup.cfg
setup.py
versioneer.py

README.md

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.

Copyright

Copyright (c) 2019, Victoria T. Lim
This Github repository has an old location here.

Acknowledgments

Project based on the Computational Molecular Science Python Cookiecutter version 1.0

You can’t perform that action at this time.