jensengroup / mbh_catalyst_gaLinks
Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm
☆10Updated last year
Alternatives and similar repositories for mbh_catalyst_ga
Users that are interested in mbh_catalyst_ga are comparing it to the libraries listed below
Sorting:
- ☆31Updated 2 years ago
- Quick and dirty protonation☆18Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago
- fastsolv python package, website, and paper code☆38Updated 4 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- ☆27Updated 6 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆28Updated 3 months ago
- ☆38Updated 2 years ago
- Mordred port in cpp☆52Updated 10 months ago