- QM python wrappers for:
- Orca (
orca_calculate
) - xTB (
xtb_calculate
)
- Orca (
- Calculation of properties:
- Gibbs free energy with qRRHO approximation and adjusted standart state (
Thermochemistry
) - CM5 charges (
calc_cm5
) - SA score (
calculateScore
andsa_target_score_clipped
)
- Gibbs free energy with qRRHO approximation and adjusted standart state (
- Visualization and plotting settings