OpenEye Small Molecule pKa Prediction Floes Documentation
The OpenEye Small Molecule pKa Prediction Floes package contains floes to generate dominant ionization states from predicted pKa values, predict logD values, and explore micro- and macrospeciation and protonation micro-equilibria in detail.
- Introduction
- Tutorials
- Frequently Asked Questions
- How many molecules may I provide as input to these floes?
- How are input molecules preprocessed?
- What is the maximum number of ionizing groups per molecule supported by these floes?
- Could you show an example using an unselected ionizing group for pKa prediction?
- Which floe should be used to predict pKa values without adjusting ionization states?
- Which floe should be used to predict the LogD value at a chosen environmental pH without adjusting the ionization states?
- Small Molecule pKa Prediction Floes - Documentation
- pKa Prediction Floes