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authorgebele <gebele@in-silico.ch>2017-01-19 12:41:55 +0000
committergebele <gebele@in-silico.ch>2017-01-19 12:41:55 +0000
commit3e7d98147ef55e4e6e55a518a05c6eecee6f769b (patch)
treee851c4a35c708b909c74057eaf4ee86e7e7be997 /lib/unique_descriptors.rb
parent6c47d368ce22dfe7053b0f48dff7bcb58a45d9e9 (diff)
fixed feature test and unique_descriptors
Diffstat (limited to 'lib/unique_descriptors.rb')
-rw-r--r--lib/unique_descriptors.rb2
1 files changed, 1 insertions, 1 deletions
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