First commit - and it already works!

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

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.

README

@@ -0,0 +1,13 @@
+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.

Solvent Database.csv

@@ -0,0 +1,39 @@
+Solvents,c,e,s,a,b,l
+acetonitrile,-0.007,-0.595,2.461,2.085,0.418,0.738
+benzene,0.107,-0.313,1.053,0.457,0.169,1.02
+butanol,-0.039,-0.276,0.539,3.781,0.995,0.934
+carbondisulfide,0.101,0.251,0.177,0.027,0.095,1.068
+carbontet,0.282,-0.303,0.46,0,0,1.047
+chlorobenzene,0.053,-0.553,1.254,0.364,0,1.041
+chloroform,0.168,-0.595,1.256,0.28,1.37,0.981
+cyclohexane,0.163,-0.11,0,0,0,1.013
+decane,0.156,-0.143,0,0,0,0.989
+decanol,-0.136,-0.068,0.325,3.674,0.767,0.947
+dichloroethane,0.011,-0.15,1.436,0.649,0.736,0.936
+diethylether,0.288,-0.347,0.775,2.985,0,0.973
+dimethylsulfoxide,-0.59,-0.2,2.89,5.46,0,0.732
+ethanol,0.012,-0.206,0.789,3.635,1.311,0.853
+heptane,0.275,-0.162,0,0,0,0.983
+heptanol,-0.062,-0.168,0.429,3.541,1.181,0.927
+hexadecane,0,0,0,0,0,1
+hexane,0.292,-0.169,0,0,0,0.979
+hexanol,-0.035,-0.298,0.626,3.726,0.729,0.936
+isooctane,0.275,-0.244,0,0,0,0.972
+isopropanol,-0.06,-0.335,0.702,4.017,1.04,0.893
+nonane,0.2,-0.145,0,0,0,0.98
+octane,0.215,-0.049,0,0,0,0.967
+octanol,-0.12,-0.203,0.56,3.56,0.702,0.939
+pentanol,-0.042,-0.277,0.526,3.779,0.983,0.932
+propanol,-0.028,-0.185,0.648,4.022,1.043,0.869
+secbutanol,-0.136,-0.038,0.325,3.674,0.767,0.947
+toluene,0.121,-0.222,0.938,0.467,0.099,1.012
+undecane,0.113,0,0,0,0,0.971
+water,-1.271,0.822,2.743,3.904,4.814,-0.213
+dodecane,0.053,0,0,0,0,0.986
+tetrahydrofuran,0.189,-0.347,1.238,3.289,0,0.982
+ethylacetate,0.203,-0.335,1.251,2.949,0,0.917
+dimethylformamide,-0.174,-0.339,2.315,4.112,0,0.83
+nitrobenzene,-0.295,0.121,1.682,1.247,0.37,0.915
+diisopropylether,0.114,-0.032,0.685,3.108,0,0.94
+pentane,0.335,-0.276,0,0,0,0.968
+dibutyl ether,0.369,-0.216,0.026,2.626,-0.499,1.124