4 projects
jazzy
Jazzy allows calculating a set of atomic/molecular descriptors including the Gibbs free energy of hydration (kJ/mol), its polar/apolar components, and the hydrogen-bond strength of donor and acceptor atoms.
kallisto
The Kallisto software enables the efficient calculation of atomic features that can be used within a quantitative structure-activity relationship (QSAR) approach. Furthermore, several modelling helpers are implemented.
sobo
Regioselectivity of the iridium-catalyzed borylation.
