Some information on contents of the database
- Uncertainties: Peter often used particular discrete values for the uncertainty as a way to flag data he thought fell into specific classes, e.g. a value of 1.93 kcal/mol for an uncertainty often being used for data he felt was available but not necessarily particularly trustworthy. This can help explain frequent occurrences of particular values for the uncertainty.
- It's important to be aware that at least two different standard states for hydration free energies are in common use and both appear to show up in this database; using the data will require ensuring you use the intended standard state or correct accordingly.
- I (DLM) provided Peter some years ago with some scripts to help with curation, in terms of identifying duplicates, standardizing SMILES strings, etc. I am uncertain to what extent these have been employed here.