xtb molecular optimization: Semiempirical quantum mechanical molecular optimization method

toolshed.g2.bx.psu.edu/repos/recetox/xtb_molecular_optimization/xtb_molecular_optimization/6.6.1+galaxy3

Metadata

Links

bio.tools:

EDAM Operations

3D profile generation

EDAM Topics

Computational chemistry

Observed Tool Versions

Within GTN tutorials

6.6.1+galaxy3

6.6.1+galaxy1

UseGalaxy.eu ⭐️

Relevant Tutorials

Metabolomics / Predicting EI+ mass spectra with QCxMS