From 3e7d98147ef55e4e6e55a518a05c6eecee6f769b Mon Sep 17 00:00:00 2001 From: gebele Date: Thu, 19 Jan 2017 12:41:55 +0000 Subject: fixed feature test and unique_descriptors --- lib/unique_descriptors.rb | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) (limited to 'lib') diff --git a/lib/unique_descriptors.rb b/lib/unique_descriptors.rb index 8341a67..1b19d6a 100644 --- a/lib/unique_descriptors.rb +++ b/lib/unique_descriptors.rb @@ -48,7 +48,7 @@ UNIQUEDESCRIPTORS = [ #"Cdk.HBondAcceptorCount", #Descriptor that calculates the number of hydrogen bond acceptors. #"Cdk.HBondDonorCount", #Descriptor that calculates the number of hydrogen bond donors. "Cdk.HybridizationRatio", #Characterizes molecular complexity in terms of carbon hybridization states. - "Cdk.IPMolecularLearning", #Descriptor that evaluates the ionization potential. + #"Cdk.IPMolecularLearning", #Descriptor that evaluates the ionization potential. "Cdk.KappaShapeIndices", #Descriptor that calculates Kier and Hall kappa molecular shape indices. "Cdk.KierHallSmarts", #Counts the number of occurrences of the E-state fragments "Cdk.LargestChain", #Returns the number of atoms in the largest chain -- cgit v1.2.3