OpenFreeEnergy / kartograf Public

This package contains tools for setting up hybrid-topology FE calculations

kartograf.readthedocs.io/

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Name		Name	Last commit message	Last commit date
Latest commit History 40 Commits
.github/workflows		.github/workflows
docs		docs
src/kartograf		src/kartograf
.coveragerc		.coveragerc
.gitignore		.gitignore
LICENSE		LICENSE
README.md		README.md
environment.yml		environment.yml
pyproject.toml		pyproject.toml
readthedocs.yaml		readthedocs.yaml

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Kartograf: The tools for mapping your FE calcuations

Kartograf offers at the moment a geometric hybrid topology atom mapper approach.

More will be here soon!