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Molecular optimization tool #394

Merged
merged 29 commits into from
Oct 5, 2023
Merged

Molecular optimization tool #394

merged 29 commits into from
Oct 5, 2023

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

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@hechth
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hechth commented Oct 5, 2023

@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?

@hechth hechth merged commit 77cb886 into RECETOX:master Oct 5, 2023
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3 participants