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| author | gebele <gebele@in-silico.ch> | 2017-05-26 12:53:01 +0000 |
|---|---|---|
| committer | gebele <gebele@in-silico.ch> | 2017-05-26 12:53:01 +0000 |
| commit | 6ed197736516d98e200cc64d922f42eb3122589c (patch) | |
| tree | d2c7de76b020be254cc82563d36e6711fd6f1867 /lib/unique_descriptors.rb | |
| parent | 61a7d994d8f4fbcf25414beea96189bf885ad19d (diff) | |
| parent | 9aa5203dd375225996c1efe4be1a4324ddc6cda7 (diff) | |
Merge branch 'development'
Diffstat (limited to 'lib/unique_descriptors.rb')
| -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 |