Molecular optimization tool #394
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bgruening
reviewed
Sep 7, 2023
bgruening
reviewed
Sep 8, 2023
Co-authored-by: Björn Grüning <[email protected]>
hechth
reviewed
Sep 8, 2023
hechth
reviewed
Sep 27, 2023
hechth
approved these changes
Sep 27, 2023
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@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? |
bgruening
reviewed
Oct 5, 2023
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This tool use the semiempirical tight binding method (GFNn-xTB) implemented in the xTB package to perform molecular optimization.