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+galaxy36.6.1+galaxy3
Metadata
Servers Offering this Tool
UseGalaxy.eu (6.6.1+galaxy3)This is a guess, we are not currently checking if that is actually present.
Observed Tool Versions
Within GTN tutorials
- 6.6.1+galaxy3
- 6.6.1+galaxy1
EDAM Operations
EDAM Topics
Relevant Tutorials
- Metabolomics / Predicting EI+ mass spectra with QCxMS