eXplain Your MOLecule (XYMOL)

XYMOL: A Python package to understand and explain atom/bond contributions of small molecules in machine learning models.

Install

Using pip to install:

# for release (stable) version
pip install xymol

# for the latest version
pip install git+https://github.com/smu-tao-group/xymol.git

Apache-2.0 license

Name		Name	Last commit message	Last commit date
Latest commit History 40 Commits
.github/workflows		.github/workflows
tests		tests
xymol		xymol
.gitignore		.gitignore
.pylintrc		.pylintrc
LICENSE		LICENSE
README.md		README.md
setup.cfg		setup.cfg
setup.py		setup.py