diff --git a/solvation_predict.py b/solvation_predict.py index c2efff2..3a2f5b9 100644 --- a/solvation_predict.py +++ b/solvation_predict.py @@ -26,7 +26,7 @@ import re # you may need to change this to point to where your Abraham.class file is (which may be in an RMG.jar) -RMG_classpath = '$RMG/software/RMG' +RMG_classpath = '%rmg%/classes' # read in adjacency list data for all solutes @@ -47,7 +47,7 @@ solventReader = csv.DictReader(open('Solvent Database.csv'), dialect='excel') # assumes first line contains field names solventDict = dict() for solvent in solventReader: - asert solvent.haskey('a'), "Solvent Database should have 'a' column" + assert solvent.has_key('a'), "Solvent Database should have 'a' column" solventName = solvent['Solvents'] solventDict[solventName] = solvent # should now have object like: solventDict['water']['a']