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authorChristoph Helma <helma@in-silico.ch>2016-02-28 12:43:38 +0100
committerChristoph Helma <helma@in-silico.ch>2016-02-28 12:43:38 +0100
commit8c973e16028cb95c978bb08cf79369a5c3520c31 (patch)
tree96909cb936fbbf2c3bc43776278953394b93b94f /lib/unique_descriptors.rb
parentb90720cc26d789a96fa6f7a054fe06fc8b4ef33d (diff)
physchem feature class
Diffstat (limited to 'lib/unique_descriptors.rb')
-rw-r--r--lib/unique_descriptors.rb9
1 files changed, 4 insertions, 5 deletions
diff --git a/lib/unique_descriptors.rb b/lib/unique_descriptors.rb
index cf9cbf3..03a9b08 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
@@ -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
+]