python 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 containing the same Solvent/Solute pairs with an extra column of logK values (without header row) Requires a working RMG including 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.