From 4c791043366275f6748a706dd5f73260d0560d41 Mon Sep 17 00:00:00 2001 From: gebele Date: Thu, 19 Jan 2017 16:39:46 +0000 Subject: added TODO for missing descriptor --- lib/unique_descriptors.rb | 1 + 1 file changed, 1 insertion(+) (limited to 'lib/unique_descriptors.rb') 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 -- cgit v1.2.3