/tool-toad

Primary LanguagePython

ToolToad

Functions and utilities for computational chemistry

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