path: root/lib/unique_descriptors.rb
diff options
Diffstat (limited to 'lib/unique_descriptors.rb')
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