As knowledge increases, wonder deepens.
Charles Morgan
Molar Fractions
It allows calculating molar fractions of chemical compounds with known pKa values (up to 6), in a pH range or at a specific pH values. Runs under Windows and MacOS.
Marcus Kin
It allows calculating rate constants for electron transfer reactions, using the Marcus Theory. Runs under Windows and MacOS.
EasyRate 1.0
It allows calculating rate constants of unimolecular and bimolecular reactions, in gas phase and solution, using the conventional Transition State Theory. Runs under Windows and MacOS.
SmileIt 1.0 JAVA
It allows generating a list of SMILES and the structures of all the compounds obtained by adding functional groups at different sites of a molecular framework. Runs under Windows, Linux, and MacOS.
CADMAPY
CADMA.py is a GUI for the CADMA‑Chem protocol that compares pharmacokinetic properties, merges ADME, toxicity, and synthetic accessibility into a single score, and helps build disease‑specific reference sets.
