QCSubmit

Automated tools for submitting molecules to QCArchive instances.

Installation

A development version of QCSubmit can be installed via conda:

conda install -c conda-forge -c omnia/label/rc -c omnia -c openff-qcsubmit

If you want the OpenEye Toolkit and Fragmenter, do instead:

conda install -c conda-forge -c omnia/label/rc -c omnia -c openeye openff-qcsubmit fragmenter

Note that the OpenEye Toolkit is required to use fragmenter and protomer enumeration. All other features can be used with RDKit.

Name		Name	Last commit message	Last commit date
Latest commit History 280 Commits
.github		.github
devtools/conda-envs		devtools/conda-envs
docs		docs
examples		examples
openff/qcsubmit		openff/qcsubmit
.gitattributes		.gitattributes
.gitignore		.gitignore
.lgtm.yml		.lgtm.yml
LICENSE		LICENSE
MANIFEST.in		MANIFEST.in
README.md		README.md
appveyor.yml		appveyor.yml
codecov.yml		codecov.yml
mkdocs.yml		mkdocs.yml
pyproject.toml		pyproject.toml
setup.cfg		setup.cfg
setup.py		setup.py
versioneer.py		versioneer.py