spectrochempy
General Chemistry
A library for processing, analyzing and modeling spectroscopic data.
- Repository
- github.com/spectrochempy/spectrochempy
Source attribution
- Awesome Python Chemistry — github.com/spectrochempy/spectrochempy
Related resources
A library for building, manipulating, analyzing and automatic design of molecules, including a genetic algorithm.
ChemFormula provides a class for working with chemical formulas. It allows parsing chemical formulas, calculating formula weights, and generating formatted output strings (e.g. in HTML, LaTeX, or Unicode).
Ensemble of automated QM workflows that can be run through jupyter notebooks, command lines and yaml files.
A Python program to compute quasi-harmonic thermochemical data from Gaussian frequency calculations.
Hierarchical Generation of Molecular Graphs using Structural Motifs.
- Molecular Manipulation Made Easy. A light wrapper build on top of RDKit.