README

solvation_predict.py to run RMG Abraham estimator for many solvent/solute combinations

Reads in three files:
  adjList.txt containing RMG-style adjacency lists of all the solutes by name
  Solvent Database.csv containing Abraham's parameters for the solvents (with a header row)
  Solvent-Solute List.csv containing a list of Solvent/Solute pairs that should be estimated (with a header row)
Creates one file:
  Solvent-Solute-Solvation_by_RMG.csv
  
Requires a working RMG Abraham.class (which may be inside a .jar)
 which in turn needs functioning GATPFit.exe in the appropriate path (see RMG instructions)

First created by Richard West on 2009-06-23.