Jensen Group's repositories
protonator
Quick and dirty protonation
mbh_catalyst_ga
Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm
RegioSQM20
RegioSQM20 predicts the regioselectivity of electrophilic aromatic substitution reactions in heteroaromatic systems.
tmcat-design
Code for the paper "Beyond Predefined Ligand Libraries: A Genetic Algorithm Approach for De Novo Discovery of Catalysts for the Suzuki Coupling Reactions"
GA_schrock
Genetic algorithm for evolution of the Schrock catalyst.
genetic_algorithm_for_nitrogen_fixation
Genetic algorithm for evolution of Mo based catalysts for nitrogen fixation
staged-recipes
A place to submit conda recipes before they become fully fledged conda-forge feedstocks