Molecular optimization tool

RECETOX / galaxytools

Set of Galaxy tool wrappers developed at RECETOX

MIT License

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Molecular optimization tool #394

Closed wverastegui closed 12 months ago

wverastegui commented 1 year ago

This tool use the semiempirical tight binding method (GFNn-xTB) implemented in the xTB package to perform molecular optimization.

hechth commented 12 months ago

@bgruening this also shows again the symlink error with docker - which means that every tool that uses symlink will now fail in the CI as the CI uses biocontainers. Any idea how to fix this except for no longer using symlinks?