Added boolean to retain molecule name

RECETOX / galaxytools

Set of Galaxy tool wrappers developed at RECETOX

MIT License

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Added boolean to retain molecule name #557

Closed wverastegui closed 2 weeks ago

wverastegui commented 3 weeks ago

This PR adds a Boolean option to retain the original molecule name in the optimized XYZ file if set to "YES". By default, it is set to "NO", preserving the information added by xTB.

closes https://github.com/RECETOX/galaxytools/issues/534