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author | gebele <gebele@in-silico.ch> | 2017-01-19 16:39:46 +0000 |
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committer | gebele <gebele@in-silico.ch> | 2017-01-19 16:39:46 +0000 |
commit | 4c791043366275f6748a706dd5f73260d0560d41 (patch) | |
tree | 48983fa5ba3e770893ac4d26c83beafc3a283133 | |
parent | 3e7d98147ef55e4e6e55a518a05c6eecee6f769b (diff) |
added TODO for missing descriptor
-rw-r--r-- | lib/unique_descriptors.rb | 1 |
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 |