diff options
Diffstat (limited to 'lib')
-rw-r--r-- | lib/unique_descriptors.rb | 3 |
1 files changed, 2 insertions, 1 deletions
diff --git a/lib/unique_descriptors.rb b/lib/unique_descriptors.rb index 8341a67..fc10cd4 100644 --- a/lib/unique_descriptors.rb +++ b/lib/unique_descriptors.rb @@ -48,7 +48,8 @@ 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. + # 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 "Cdk.LargestChain", #Returns the number of atoms in the largest chain |