diff options
Diffstat (limited to 'lib/unique_descriptors.rb')
| -rw-r--r-- | lib/unique_descriptors.rb | 11 |
1 files changed, 5 insertions, 6 deletions
diff --git a/lib/unique_descriptors.rb b/lib/unique_descriptors.rb index cf9cbf3..8341a67 100644 --- a/lib/unique_descriptors.rb +++ b/lib/unique_descriptors.rb @@ -12,7 +12,7 @@ UNIQUEDESCRIPTORS = [ "Openbabel.HBA1", #Number of Hydrogen Bond Acceptors 1 (JoelLib) "Openbabel.HBA2", #Number of Hydrogen Bond Acceptors 2 (JoelLib) "Openbabel.HBD", #Number of Hydrogen Bond Donors (JoelLib) - #"Openbabel.L5", #Lipinski Rule of Five# TODO Openbabel.L5 returns nil, investigate!!! + #"Openbabe..L5", #Lipinski Rule of Five# TODO Openbabel.L5 returns nil, investigate!!! "Openbabel.logP", #octanol/water partition coefficient "Openbabel.MP", #Melting point "Openbabel.MR", #molar refractivity @@ -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. @@ -75,7 +75,7 @@ UNIQUEDESCRIPTORS = [ "Joelib.count.NumberOfP", #no description available "Joelib.count.NumberOfO", #no description available "Joelib.count.NumberOfN", #no description available - #"Joelib.count.AromaticBonds", #no description available + #"Joeli#.count.AromaticBonds", #no description available "Joelib.count.NumberOfI", #no description available "Joelib.count.NumberOfF", #no description available "Joelib.count.NumberOfC", #no description available @@ -91,7 +91,7 @@ UNIQUEDESCRIPTORS = [ "Joelib.GeometricalShapeCoefficient", #no description available #"Joelib.MolecularWeight", #no description available "Joelib.FractionRotatableBonds", #no description available - #"Joelib.count.HBD2", #no description available + #"Joeli..count.HBD2", #no description available #"Joelib.count.HBD1", #no description available "Joelib.LogP", #no description available "Joelib.GraphShapeCoefficient", #no description available @@ -116,5 +116,4 @@ UNIQUEDESCRIPTORS = [ "Joelib.count.SOGroups", #no description available "Joelib.TopologicalDiameter", #no description available "Joelib.count.NumberOfHal", #no description available - -].sort +] |