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| author | Christoph Helma <helma@in-silico.ch> | 2016-02-28 16:00:15 +0100 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2016-02-28 16:00:15 +0100 |
| commit | d0c6234fed7d45227fcf9309cb6dc0854d17e647 (patch) | |
| tree | 43f2327abbdbcb1688c2605308966e62f88c907e /lib/unique_descriptors.rb | |
| parent | 8c973e16028cb95c978bb08cf79369a5c3520c31 (diff) | |
physchem calculation and storage in compouds
Diffstat (limited to 'lib/unique_descriptors.rb')
| -rw-r--r-- | lib/unique_descriptors.rb | 2 |
1 files changed, 1 insertions, 1 deletions
diff --git a/lib/unique_descriptors.rb b/lib/unique_descriptors.rb index 03a9b08..8341a67 100644 --- a/lib/unique_descriptors.rb +++ b/lib/unique_descriptors.rb @@ -24,7 +24,7 @@ UNIQUEDESCRIPTORS = [ "Cdk.ALOGP", #Calculates atom additive logP and molar refractivity values as described by Ghose and Crippen and "Cdk.APol", #Descriptor that calculates the sum of the atomic polarizabilities (including implicit hydrogens). "Cdk.AcidicGroupCount", #Returns the number of acidic groups. - "Cdk.AminoAcidCount", #Returns the number of amino acids found in the system + #"Cdk.AminoAcidCount", #Returns the number of amino acids found in the system #"Cdk.AromaticAtomsCount", #Descriptor based on the number of aromatic atoms of a molecule. #"Cdk.AromaticBondsCount", #Descriptor based on the number of aromatic bonds of a molecule. #"Cdk.AtomCount", #Descriptor based on the number of atoms of a certain element type. |