5 projects
mosses
Set of functionalities to assess molecular property prediction models.
abcount
Extended cheminformatics package to work with acidic and basic groups in molecules.
pichemist
Calculates the isoelectric point (pI) of a peptide/protein using the Henderson-Hasselbalch equation with the predicted pKa values of its amino acids.
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.
novana
NovAna (Novelty Analysis) is a cheminformatics tool that that extends the decomposition of molecules into Bemis-Murcko frameworks (J. Med. Chem. 1996, 39, 15, 2887-2893) and allows the enumeration of partially decomposed scaffolds.
