diff options
-rw-r--r-- | lib/unique_descriptors.rb | 1 |
1 files changed, 1 insertions, 0 deletions
diff --git a/lib/unique_descriptors.rb b/lib/unique_descriptors.rb index 1b19d6a..fc10cd4 100644 --- a/lib/unique_descriptors.rb +++ b/lib/unique_descriptors.rb @@ -48,6 +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. + # TODO check why the next descriptor is not present in the CDK_DESCRIPTIONS variable. #"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 |