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.