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

Name		Name	Last commit message	Last commit date
Latest commit History 109 Commits
tooltoad		tooltoad
.gitignore		.gitignore
.pre-commit-config.yaml		.pre-commit-config.yaml
README.md		README.md
pyproject.toml		pyproject.toml