nmrglue
github.com/jjhelmus/nmrglueA package for working with nuclear magnetic resonance (NMR) data including functions for reading common binary file formats and processing NMR data.
Sourced from
- Awesome Python Chemistry — github.com/jjhelmus/nmrglue
- GitHub — github.com/jjhelmus/nmrglue
Related resources
AstraZeneca's industrial-grade retrosynthetic planning tool using MCTS to recursively decompose molecules into purchasable precursors, with multi-step route scoring and support for custom one-step models (v4.0, 2024)
- Molecular Manipulation Made Easy. A light wrapper build on top of RDKit.
Hierarchical Generation of Molecular Graphs using Structural Motifs.
Predicts the pKa values of ionizable groups in proteins and protein-ligand complexes based in the 3D structure.
A toolkit for visualizations in materials informatics.
A library for building, manipulating, analyzing and automatic design of molecules, including a genetic algorithm.